2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile

C18H13FN6O3 — CID 169398818

IUPAC2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1
InChIInChI=1S/C18H13FN6O3/c19-11-3-1-2-10(6-11)9-28-15-5-4-12(25(26)27)7-13(15)16-14(8-20)17(21)24-18(22)23-16/h1-7H,9H2,(H4,21,22,23,24)
InChIKeyMQBVOLWQEIGFIN-UHFFFAOYSA-N
MW380.34 g/mol
LogP2.81
Rot. Bonds5

About 2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile (PubChem CID 169398818) has the molecular formula C18H13FN6O3 and a molecular weight of 380.34 g/mol. Its IUPAC name is 2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile
PubChem CID169398818
Molecular FormulaC18H13FN6O3
Molecular Weight380.34 g/mol
Exact Mass380.10
IUPAC Name2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1
InChIInChI=1S/C18H13FN6O3/c19-11-3-1-2-10(6-11)9-28-15-5-4-12(25(26)27)7-13(15)16-14(8-20)17(21)24-18(22)23-16/h1-7H,9H2,(H4,21,22,23,24)
InChIKeyMQBVOLWQEIGFIN-UHFFFAOYSA-N
XLogP2.81
TPSA153.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.81
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-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397457
2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396730
2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396721
2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595
2,4-diamino-6-[2-[(3-methylphenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397341
2,4-diamino-6-(2-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396055
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-methoxyphenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397344
2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396294
2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397802
2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid
CID 169396969

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile (CID 169398818) is 2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1.
What is the InChIKey of 2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile?
The InChIKey is MQBVOLWQEIGFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O3/c19-11-3-1-2-10(6-11)9-28-15-5-4-12(25(26)27)7-13(15)16-14(8-20)17(21)24-18(22)23-16/h1-7H,9H2,(H4,21,22,23,24).
What are the key properties of 2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile has a molecular weight of 380.34 g/mol, XLogP of 2.81, 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-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).