1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one

C20H15F3N4O — CID 134290921

IUPAC1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one
SMILESCn1ccc2c(Nc3nc(=O)c(F)cn3Cc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C20H15F3N4O/c1-26-8-7-13-17(3-2-4-18(13)26)24-20-25-19(28)16(23)11-27(20)10-12-5-6-14(21)15(22)9-12/h2-9,11H,10H2,1H3,(H,24,25,28)
InChIKeyKWPKHFRYGUXGJQ-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.94
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one

1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one (PubChem CID 134290921) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one
PubChem CID134290921
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one
SMILESCn1ccc2c(Nc3nc(=O)c(F)cn3Cc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C20H15F3N4O/c1-26-8-7-13-17(3-2-4-18(13)26)24-20-25-19(28)16(23)11-27(20)10-12-5-6-14(21)15(22)9-12/h2-9,11H,10H2,1H3,(H,24,25,28)
InChIKeyKWPKHFRYGUXGJQ-UHFFFAOYSA-N
XLogP3.94
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one with MolForge

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Related Compounds

3-1H-indol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 10314759
1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-1H-indol-4-ylurea
CID 10338001
1-(3-cyano-1-methyl-1H-indol-6-yl)-3-phenylurea
CID 510913
Aminopyrimidine deriv. 10
CID 6539888
1-[(3-fluorophenyl)methyl]-3-1H-indol-4-ylurea
CID 24768221
2-anilino-N-[2-(2-methylindol-1-yl)ethyl]pyrimidine-5-carboxamide
CID 90680605
N-[3-[(2-phenyl-1H-pyrrolo[3,2-c]pyridin-4-yl)amino]phenyl]acetamide
CID 117769787
1-[(4-fluorophenyl)methyl]-3-1H-indol-4-ylurea
CID 24768222
1-(3-Cyano-1-methyl-1H-indol-6-yl)-3-p-tolyl-urea
CID 510916
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-phenylindole-1-carboxamide
CID 44388954
1-(1-Methylindol-6-yl)-3-(2-methylquinolin-4-yl)urea
CID 44534255
1-(8-Fluoroquinolin-4-yl)-3-(1-methyl-2,3-dihydroindol-5-yl)urea
CID 54586457

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one (CID 134290921) is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one is Cn1ccc2c(Nc3nc(=O)c(F)cn3Cc3ccc(F)c(F)c3)cccc21.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one?
The InChIKey is KWPKHFRYGUXGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c1-26-8-7-13-17(3-2-4-18(13)26)24-20-25-19(28)16(23)11-27(20)10-12-5-6-14(21)15(22)9-12/h2-9,11H,10H2,1H3,(H,24,25,28).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one has a molecular weight of 384.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(1-methylindol-4-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134290921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).