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

C12H10N6O3 — CID 169396938

IUPAC2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile
SMILESCc1cc(O)c(-c2nc(N)nc(N)c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O3/c1-5-2-9(19)6(3-8(5)18(20)21)10-7(4-13)11(14)17-12(15)16-10/h2-3,19H,1H3,(H4,14,15,16,17)
InChIKeyVFKRYQJSJJJMLF-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.10
Rot. Bonds2

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

2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile (PubChem CID 169396938) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile
PubChem CID169396938
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile
SMILESCc1cc(O)c(-c2nc(N)nc(N)c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O3/c1-5-2-9(19)6(3-8(5)18(20)21)10-7(4-13)11(14)17-12(15)16-10/h2-3,19H,1H3,(H4,14,15,16,17)
InChIKeyVFKRYQJSJJJMLF-UHFFFAOYSA-N
XLogP1.10
TPSA164.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396038
2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398586
2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid
CID 169396969
2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396294
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987
2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398783
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
[3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid
CID 169398910
2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396057
2,4-diamino-6-(5-hydroxy-2-iodophenyl)pyrimidine-5-carbonitrile
CID 169397267
2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile
CID 169396212

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile (CID 169396938) is 2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile is Cc1cc(O)c(-c2nc(N)nc(N)c2C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile?
The InChIKey is VFKRYQJSJJJMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c1-5-2-9(19)6(3-8(5)18(20)21)10-7(4-13)11(14)17-12(15)16-10/h2-3,19H,1H3,(H4,14,15,16,17).
What are the key properties of 2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile has a molecular weight of 286.25 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).