[2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium

C19H15F2N4O3+ — CID 137104453

IUPAC[2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium
SMILESC=[O+]c1ccc(F)cc1-c1cc(Nc2cc(C(N)=O)c(OC)cc2F)ncn1
InChIInChI=1S/C19H14F2N4O3/c1-27-16-4-3-10(20)5-11(16)14-8-18(24-9-23-14)25-15-6-12(19(22)26)17(28-2)7-13(15)21/h3-9H,1H2,2H3,(H2-,22,23,24,25,26)/p+1
InChIKeyDPARRTRGOCUGSS-UHFFFAOYSA-O
MW385.35 g/mol
LogP3.35
Rot. Bonds6

About [2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium

[2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium (PubChem CID 137104453) has the molecular formula C19H15F2N4O3+ and a molecular weight of 385.35 g/mol. Its IUPAC name is [2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium.

Molecular Properties

Compound Name[2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium
PubChem CID137104453
Molecular FormulaC19H15F2N4O3+
Molecular Weight385.35 g/mol
Exact Mass385.11
IUPAC Name[2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium
SMILESC=[O+]c1ccc(F)cc1-c1cc(Nc2cc(C(N)=O)c(OC)cc2F)ncn1
InChIInChI=1S/C19H14F2N4O3/c1-27-16-4-3-10(20)5-11(16)14-8-18(24-9-23-14)25-15-6-12(19(22)26)17(28-2)7-13(15)21/h3-9H,1H2,2H3,(H2-,22,23,24,25,26)/p+1
InChIKeyDPARRTRGOCUGSS-UHFFFAOYSA-O
XLogP3.35
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

1-N'-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide
CID 59509071
N-[2-fluoro-5-[[6-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]propanamide
CID 155232062
cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide
CID 59509076
N-(2,4-difluorophenyl)-6-(2-methoxy-5-methylanilino)pyrimidine-4-carboxamide
CID 109359110
N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-pyrrolidin-1-ylacetamide
CID 59509149
2-methoxy-5-[6-[2-methoxy-4-(2-methoxy-N-methylanilino)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
CID 135369359
1-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-3-pyridin-3-ylurea
CID 59508979
methyl 4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-3-methylbenzoate
CID 68915808
6-fluoro-N-(2-methoxyphenyl)pyrimidin-4-amine
CID 115416307
N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-pyridin-3-ylacetamide
CID 59509147
N-(3-fluorophenyl)-6-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109358715
2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde
CID 158811665

Frequently Asked Questions

What is the IUPAC name of [2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium?
The IUPAC name of [2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium (CID 137104453) is [2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium.
What is the SMILES notation for [2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium?
The canonical SMILES for [2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium is C=[O+]c1ccc(F)cc1-c1cc(Nc2cc(C(N)=O)c(OC)cc2F)ncn1.
What is the InChIKey of [2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium?
The InChIKey is DPARRTRGOCUGSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14F2N4O3/c1-27-16-4-3-10(20)5-11(16)14-8-18(24-9-23-14)25-15-6-12(19(22)26)17(28-2)7-13(15)21/h3-9H,1H2,2H3,(H2-,22,23,24,25,26)/p+1.
What are the key properties of [2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium?
[2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium has a molecular weight of 385.35 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(5-carbamoyl-2-fluoro-4-methoxyanilino)pyrimidin-4-yl]-4-fluorophenyl]-methylideneoxidanium is sourced from PubChem (CID 137104453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).