3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine

C48H54ClF3N18O4 — CID 158899079

IUPAC3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine
SMILESCC(C)[C@@H](C)N.CC(C)[C@@H](C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1N.CC(C)[C@@H](C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1Cl
InChIInChI=1S/C16H17FN6O2.C16H19FN6.C11H5ClFN5O2.C5H13N/c1-9(2)10(3)20-16-13(23(24)25)7-19-15(21-16)12-6-18-14-5-4-11(17)8-22(12)14;1-9(2)10(3)21-15-12(18)6-20-16(22-15)13-7-19-14-5-4-11(17)8-23(13)14;12-10-7(18(19)20)3-15-11(16-10)8-4-14-9-2-1-6(13)5-17(8)9;1-4(2)5(3)6/h4-10H,1-3H3,(H,19,20,21);4-10H,18H2,1-3H3,(H,20,21,22);1-5H;4-5H,6H2,1-3H3/t2*10-;;5-/m11.1/s1
InChIKeyJFEXMPVWSKFBIA-UXSQTTFZSA-N
MW1039.53 g/mol
LogP9.75
Rot. Bonds12

About 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine

3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine (PubChem CID 158899079) has the molecular formula C48H54ClF3N18O4 and a molecular weight of 1039.53 g/mol. Its IUPAC name is 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine.

Molecular Properties

Compound Name3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine
PubChem CID158899079
Molecular FormulaC48H54ClF3N18O4
Molecular Weight1039.53 g/mol
Exact Mass1038.42
IUPAC Name3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine
SMILESCC(C)[C@@H](C)N.CC(C)[C@@H](C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1N.CC(C)[C@@H](C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1Cl
InChIInChI=1S/C16H17FN6O2.C16H19FN6.C11H5ClFN5O2.C5H13N/c1-9(2)10(3)20-16-13(23(24)25)7-19-15(21-16)12-6-18-14-5-4-11(17)8-22(12)14;1-9(2)10(3)21-15-12(18)6-20-16(22-15)13-7-19-14-5-4-11(17)8-23(13)14;12-10-7(18(19)20)3-15-11(16-10)8-4-14-9-2-1-6(13)5-17(8)9;1-4(2)5(3)6/h4-10H,1-3H3,(H,19,20,21);4-10H,18H2,1-3H3,(H,20,21,22);1-5H;4-5H,6H2,1-3H3/t2*10-;;5-/m11.1/s1
InChIKeyJFEXMPVWSKFBIA-UXSQTTFZSA-N
XLogP9.75
TPSA291.62 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.53
LogP ≤ 59.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine with MolForge

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Related Compounds

2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 67123963
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 67123966
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitropyrimidin-4-amine
CID 67124017
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[1-(5-fluoro-2-pyridinyl)ethyl]-5-nitropyrimidin-4-amine
CID 67124019
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-nitropyrimidin-4-amine
CID 67124026
(R)-2-(6-Fluoroimidazo[1,2-a]pyridin-3-yl)-N-(3-methylbutan-2-yl)-5-nitropyrimidin-4-amine
CID 67124047
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-(3-methylbutan-2-yl)-5-nitropyrimidin-4-amine
CID 67124050
2-(6-Fluoroimidazo[1,2-a]pyridin-3-yl)-N-((5-fluoropyridin-2-yl)methyl)-5-nitropyrimidin-4-amine
CID 67262085
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-[(1R)-1-pyridin-2-ylethyl]pyrimidin-4-amine
CID 70650245
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(1-pyridin-2-ylethyl)pyrimidin-4-amine
CID 77889552
(R)-2-(6-Fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(piperidin-3-yl)pyrimidin-4-amine
CID 86692672
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine
CID 89486065

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine?
The IUPAC name of 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine (CID 158899079) is 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine.
What is the SMILES notation for 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine?
The canonical SMILES for 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine is CC(C)[C@@H](C)N.CC(C)[C@@H](C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1N.CC(C)[C@@H](C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.
What is the InChIKey of 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine?
The InChIKey is JFEXMPVWSKFBIA-UXSQTTFZSA-N. The full InChI is InChI=1S/C16H17FN6O2.C16H19FN6.C11H5ClFN5O2.C5H13N/c1-9(2)10(3)20-16-13(23(24)25)7-19-15(21-16)12-6-18-14-5-4-11(17)8-22(12)14;1-9(2)10(3)21-15-12(18)6-20-16(22-15)13-7-19-14-5-4-11(17)8-23(13)14;12-10-7(18(19)20)3-15-11(16-10)8-4-14-9-2-1-6(13)5-17(8)9;1-4(2)5(3)6/h4-10H,1-3H3,(H,19,20,21);4-10H,18H2,1-3H3,(H,20,21,22);1-5H;4-5H,6H2,1-3H3/t2*10-;;5-/m11.1/s1.
What are the key properties of 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine?
3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine has a molecular weight of 1039.53 g/mol, XLogP of 9.75, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(2R)-3-methylbutan-2-yl]-5-nitropyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-4,5-diamine;(2R)-3-methylbutan-2-amine is sourced from PubChem (CID 158899079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).