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

C11H7IN6O2 — CID 169398783

IUPAC2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(I)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7IN6O2/c12-7-2-1-5(3-8(7)18(19)20)9-6(4-13)10(14)17-11(15)16-9/h1-3H,(H4,14,15,16,17)
InChIKeyQPNPLXUOVYYGLF-UHFFFAOYSA-N
MW382.12 g/mol
LogP1.69
Rot. Bonds2

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

2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile (PubChem CID 169398783) has the molecular formula C11H7IN6O2 and a molecular weight of 382.12 g/mol. Its IUPAC name is 2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile
PubChem CID169398783
Molecular FormulaC11H7IN6O2
Molecular Weight382.12 g/mol
Exact Mass381.97
IUPAC Name2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(I)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7IN6O2/c12-7-2-1-5(3-8(7)18(19)20)9-6(4-13)10(14)17-11(15)16-9/h1-3H,(H4,14,15,16,17)
InChIKeyQPNPLXUOVYYGLF-UHFFFAOYSA-N
XLogP1.69
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.12
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396038
2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398573
2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595
2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398586
2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396938
2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile
CID 169398695
2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396130
2,4-diamino-6-(5-hydroxy-2-iodophenyl)pyrimidine-5-carbonitrile
CID 169397267
2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396946
2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398114
2-amino-4-(4-chloro-3-nitrophenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 4659440

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile (CID 169398783) is 2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccc(I)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile?
The InChIKey is QPNPLXUOVYYGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7IN6O2/c12-7-2-1-5(3-8(7)18(19)20)9-6(4-13)10(14)17-11(15)16-9/h1-3H,(H4,14,15,16,17).
What are the key properties of 2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile has a molecular weight of 382.12 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).