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

C13H12N6O4 — CID 169396946

IUPAC2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc([N+](=O)[O-])c(-c2nc(N)nc(N)c2C#N)c1OC
InChIInChI=1S/C13H12N6O4/c1-22-8-4-3-7(19(20)21)9(11(8)23-2)10-6(5-14)12(15)18-13(16)17-10/h3-4H,1-2H3,(H4,15,16,17,18)
InChIKeyWJHVDWOPUXNTHY-UHFFFAOYSA-N
MW316.28 g/mol
LogP1.11
Rot. Bonds4

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

2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile (PubChem CID 169396946) has the molecular formula C13H12N6O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile
PubChem CID169396946
Molecular FormulaC13H12N6O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC Name2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc([N+](=O)[O-])c(-c2nc(N)nc(N)c2C#N)c1OC
InChIInChI=1S/C13H12N6O4/c1-22-8-4-3-7(19(20)21)9(11(8)23-2)10-6(5-14)12(15)18-13(16)17-10/h3-4H,1-2H3,(H4,15,16,17,18)
InChIKeyWJHVDWOPUXNTHY-UHFFFAOYSA-N
XLogP1.11
TPSA163.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
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-(4-methoxynaphthalen-1-yl)pyrimidine-5-carbonitrile
CID 169396208
2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396294
2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398586
2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396938
2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398114
2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398783
2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230
3-methoxy-6-nitro-2-sulfanylbenzonitrile
CID 171028118
2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397019
2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396038

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile (CID 169396946) is 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile is COc1ccc([N+](=O)[O-])c(-c2nc(N)nc(N)c2C#N)c1OC.
What is the InChIKey of 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile?
The InChIKey is WJHVDWOPUXNTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O4/c1-22-8-4-3-7(19(20)21)9(11(8)23-2)10-6(5-14)12(15)18-13(16)17-10/h3-4H,1-2H3,(H4,15,16,17,18).
What are the key properties of 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile has a molecular weight of 316.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).