(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol

C15H18N4O3 — CID 133434642

IUPAC(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H18N4O3/c1-3-12(9-20)17-14-7-10(2)16-15(18-14)11-5-4-6-13(8-11)19(21)22/h4-8,12,20H,3,9H2,1-2H3,(H,16,17,18)/t12-/m1/s1
InChIKeyKLLZEFKHXZRCQQ-GFCCVEGCSA-N
MW302.33 g/mol
LogP2.54
Rot. Bonds6

About (2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol

(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 133434642) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
PubChem CID133434642
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H18N4O3/c1-3-12(9-20)17-14-7-10(2)16-15(18-14)11-5-4-6-13(8-11)19(21)22/h4-8,12,20H,3,9H2,1-2H3,(H,16,17,18)/t12-/m1/s1
InChIKeyKLLZEFKHXZRCQQ-GFCCVEGCSA-N
XLogP2.54
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol
CID 133400183
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133337181
N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133336545
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
CID 133363935
2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133434507
4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 52675329
(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
CID 95769196
6-methyl-2-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)pyrimidin-4-amine
CID 133278104
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
N-cyclohex-3-en-1-yl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133311735

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol (CID 133434642) is (2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol is CC[C@H](CO)Nc1cc(C)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of (2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is KLLZEFKHXZRCQQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-3-12(9-20)17-14-7-10(2)16-15(18-14)11-5-4-6-13(8-11)19(21)22/h4-8,12,20H,3,9H2,1-2H3,(H,16,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol?
(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 302.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 133434642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).