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

C51H39ClF3N21O4 — CID 161244487

IUPAC3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine
SMILESNCc1ccccn1.Nc1cnc(-c2cnc3ccc(F)cn23)nc1NCc1ccccn1.O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1NCc1ccccn1
InChIInChI=1S/C17H12FN7O2.C17H14FN7.C11H5ClFN5O2.C6H8N2/c18-11-4-5-15-20-8-13(24(15)10-11)16-22-9-14(25(26)27)17(23-16)21-7-12-3-1-2-6-19-12;18-11-4-5-15-21-9-14(25(15)10-11)17-23-8-13(19)16(24-17)22-7-12-3-1-2-6-20-12;12-10-7(18(19)20)3-15-11(16-10)8-4-14-9-2-1-6(13)5-17(8)9;7-5-6-3-1-2-4-8-6/h1-6,8-10H,7H2,(H,21,22,23);1-6,8-10H,7,19H2,(H,22,23,24);1-5H;1-4H,5,7H2
InChIKeyVALHNEWRVIAWQD-UHFFFAOYSA-N
MW1102.46 g/mol
LogP8.40
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)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine

3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine (PubChem CID 161244487) has the molecular formula C51H39ClF3N21O4 and a molecular weight of 1102.46 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)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine.

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)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine
PubChem CID161244487
Molecular FormulaC51H39ClF3N21O4
Molecular Weight1102.46 g/mol
Exact Mass1101.31
IUPAC Name3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine
SMILESNCc1ccccn1.Nc1cnc(-c2cnc3ccc(F)cn23)nc1NCc1ccccn1.O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1NCc1ccccn1
InChIInChI=1S/C17H12FN7O2.C17H14FN7.C11H5ClFN5O2.C6H8N2/c18-11-4-5-15-20-8-13(24(15)10-11)16-22-9-14(25(26)27)17(23-16)21-7-12-3-1-2-6-19-12;18-11-4-5-15-21-9-14(25(15)10-11)17-23-8-13(19)16(24-17)22-7-12-3-1-2-6-20-12;12-10-7(18(19)20)3-15-11(16-10)8-4-14-9-2-1-6(13)5-17(8)9;7-5-6-3-1-2-4-8-6/h1-6,8-10H,7H2,(H,21,22,23);1-6,8-10H,7,19H2,(H,22,23,24);1-5H;1-4H,5,7H2
InChIKeyVALHNEWRVIAWQD-UHFFFAOYSA-N
XLogP8.40
TPSA330.29 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.46
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

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)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine with MolForge

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Related Compounds

6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 59313170
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 67123771
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
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)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine?
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)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine (CID 161244487) is 3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine.
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)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine?
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)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine is NCc1ccccn1.Nc1cnc(-c2cnc3ccc(F)cn23)nc1NCc1ccccn1.O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1NCc1ccccn1.
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)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine?
The InChIKey is VALHNEWRVIAWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN7O2.C17H14FN7.C11H5ClFN5O2.C6H8N2/c18-11-4-5-15-20-8-13(24(15)10-11)16-22-9-14(25(26)27)17(23-16)21-7-12-3-1-2-6-19-12;18-11-4-5-15-21-9-14(25(15)10-11)17-23-8-13(19)16(24-17)22-7-12-3-1-2-6-20-12;12-10-7(18(19)20)3-15-11(16-10)8-4-14-9-2-1-6(13)5-17(8)9;7-5-6-3-1-2-4-8-6/h1-6,8-10H,7H2,(H,21,22,23);1-6,8-10H,7,19H2,(H,22,23,24);1-5H;1-4H,5,7H2.
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)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine?
3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine has a molecular weight of 1102.46 g/mol, XLogP of 8.40, 12 rotatable bonds, 4 hydrogen bond donors, and 23 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)-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-2-ylmethyl)pyrimidine-4,5-diamine;pyridin-2-ylmethanamine is sourced from PubChem (CID 161244487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).