2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile

C12H10N6O4 — CID 169396294

IUPAC2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc([N+](=O)[O-])cc(-c2nc(N)nc(N)c2C#N)c1O
InChIInChI=1S/C12H10N6O4/c1-22-8-3-5(18(20)21)2-6(10(8)19)9-7(4-13)11(14)17-12(15)16-9/h2-3,19H,1H3,(H4,14,15,16,17)
InChIKeyITHYJXOLWCKOGR-UHFFFAOYSA-N
MW302.25 g/mol
LogP0.80
Rot. Bonds3

About 2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile (PubChem CID 169396294) has the molecular formula C12H10N6O4 and a molecular weight of 302.25 g/mol. Its IUPAC name is 2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
PubChem CID169396294
Molecular FormulaC12H10N6O4
Molecular Weight302.25 g/mol
Exact Mass302.08
IUPAC Name2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc([N+](=O)[O-])cc(-c2nc(N)nc(N)c2C#N)c1O
InChIInChI=1S/C12H10N6O4/c1-22-8-3-5(18(20)21)2-6(10(8)19)9-7(4-13)11(14)17-12(15)16-9/h2-3,19H,1H3,(H4,14,15,16,17)
InChIKeyITHYJXOLWCKOGR-UHFFFAOYSA-N
XLogP0.80
TPSA174.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid
CID 169396969
2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396938
2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396946
2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397457
2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile
CID 169398818
2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398114
2,4-diamino-6-(2-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169395991
2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396038
(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile
CID 171260699
2,4-diamino-6-(4-methoxynaphthalen-1-yl)pyrimidine-5-carbonitrile
CID 169396208
2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396057

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile (CID 169396294) is 2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile is COc1cc([N+](=O)[O-])cc(-c2nc(N)nc(N)c2C#N)c1O.
What is the InChIKey of 2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile?
The InChIKey is ITHYJXOLWCKOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O4/c1-22-8-3-5(18(20)21)2-6(10(8)19)9-7(4-13)11(14)17-12(15)16-9/h2-3,19H,1H3,(H4,14,15,16,17).
What are the key properties of 2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile has a molecular weight of 302.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).