2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile

C18H14N6O3 — CID 169398595

IUPAC2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N6O3/c19-9-13-16(22-18(21)23-17(13)20)12-6-7-15(14(8-12)24(25)26)27-10-11-4-2-1-3-5-11/h1-8H,10H2,(H4,20,21,22,23)
InChIKeyCZLDLDXTWRSMKR-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.67
Rot. Bonds5

About 2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169398595) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169398595
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N6O3/c19-9-13-16(22-18(21)23-17(13)20)12-6-7-15(14(8-12)24(25)26)27-10-11-4-2-1-3-5-11/h1-8H,10H2,(H4,20,21,22,23)
InChIKeyCZLDLDXTWRSMKR-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-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
2,4-diamino-6-(4-benzylsulfanyl-3-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398573
2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397457
2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398783
2,4-diamino-6-(2-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396055
2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396730
2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile
CID 169398818
2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396038
2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398114
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756
3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
CID 3806355
4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline
CID 161198066

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile (CID 169398595) is 2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is CZLDLDXTWRSMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c19-9-13-16(22-18(21)23-17(13)20)12-6-7-15(14(8-12)24(25)26)27-10-11-4-2-1-3-5-11/h1-8H,10H2,(H4,20,21,22,23).
What are the key properties of 2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)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-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).