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

C11H8N6O4 — CID 169396038

IUPAC2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N6O4/c12-3-5-8(15-11(14)16-10(5)13)4-1-6(17(20)21)9(19)7(18)2-4/h1-2,18-19H,(H4,13,14,15,16)
InChIKeyUNDOBMDITWWIKU-UHFFFAOYSA-N
MW288.22 g/mol
LogP0.50
Rot. Bonds2

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

2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile (PubChem CID 169396038) has the molecular formula C11H8N6O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile
PubChem CID169396038
Molecular FormulaC11H8N6O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N6O4/c12-3-5-8(15-11(14)16-10(5)13)4-1-6(17(20)21)9(19)7(18)2-4/h1-2,18-19H,(H4,13,14,15,16)
InChIKeyUNDOBMDITWWIKU-UHFFFAOYSA-N
XLogP0.50
TPSA185.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398783
2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396938
4-(3,4-dihydroxy-5-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588896
2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595
2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398573
2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396294
2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid
CID 169396969
2,4-diamino-6-(3,5-dibromophenyl)pyrimidine-5-carbonitrile
CID 169396136
2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398586
2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396130
2,4-diamino-6-(2,3-difluoro-6-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169398963
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile (CID 169396038) is 2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile?
The InChIKey is UNDOBMDITWWIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O4/c12-3-5-8(15-11(14)16-10(5)13)4-1-6(17(20)21)9(19)7(18)2-4/h1-2,18-19H,(H4,13,14,15,16).
What are the key properties of 2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile has a molecular weight of 288.22 g/mol, XLogP of 0.50, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).