2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile

C18H14N6O3 — CID 169397457

IUPAC2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N6O3/c19-9-14-16(22-18(21)23-17(14)20)13-3-1-2-4-15(13)27-10-11-5-7-12(8-6-11)24(25)26/h1-8H,10H2,(H4,20,21,22,23)
InChIKeyWAUSEHRBQQEHOY-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.67
Rot. Bonds5

About 2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (PubChem CID 169397457) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
PubChem CID169397457
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N6O3/c19-9-14-16(22-18(21)23-17(14)20)13-3-1-2-4-15(13)27-10-11-5-7-12(8-6-11)24(25)26/h1-8H,10H2,(H4,20,21,22,23)
InChIKeyWAUSEHRBQQEHOY-UHFFFAOYSA-N
XLogP2.67
TPSA153.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
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-(2-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396055
2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile
CID 169398818
2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398114
2,4-diamino-6-[2-[(3-methylphenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397341
2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595
2,4-diamino-6-[2-[(3-methoxyphenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397344
2,4-diamino-6-[2-(cyclopropylmethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396461
2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169397618
2-fluoro-6-[(4-nitrophenyl)methoxy]benzonitrile
CID 79015665
2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396294
6-methyl-4-[2-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168586968

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (CID 169397457) is 2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is WAUSEHRBQQEHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c19-9-14-16(22-18(21)23-17(14)20)13-3-1-2-4-15(13)27-10-11-5-7-12(8-6-11)24(25)26/h1-8H,10H2,(H4,20,21,22,23).
What are the key properties of 2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 362.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).