1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one

C19H13F3N4O — CID 134290933

IUPAC1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one
SMILESO=c1nc(Nc2cccc3[nH]ccc23)n(Cc2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C19H13F3N4O/c20-13-5-4-11(8-14(13)21)9-26-10-15(22)18(27)25-19(26)24-17-3-1-2-16-12(17)6-7-23-16/h1-8,10,23H,9H2,(H,24,25,27)
InChIKeyRDXVENBTAPTURM-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.93
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one

1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one (PubChem CID 134290933) has the molecular formula C19H13F3N4O and a molecular weight of 370.33 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one
PubChem CID134290933
Molecular FormulaC19H13F3N4O
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one
SMILESO=c1nc(Nc2cccc3[nH]ccc23)n(Cc2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C19H13F3N4O/c20-13-5-4-11(8-14(13)21)9-26-10-15(22)18(27)25-19(26)24-17-3-1-2-16-12(17)6-7-23-16/h1-8,10,23H,9H2,(H,24,25,27)
InChIKeyRDXVENBTAPTURM-UHFFFAOYSA-N
XLogP3.93
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
2-amino-6-(2-(1H-indol-6-yl)ethyl)pyrimidin-4(3H)-one
CID 135424789
1-[(3-fluorophenyl)methyl]-3-1H-indol-4-ylurea
CID 24768221
N-(1H-indol-4-yl)-1-(3-(trifluoromethyl)phenyl)piperidine-4-carboxamide
CID 11531155
Egfr-IN-451
CID 22122640
1-(cyclohexylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide
CID 23582570
N-[3-[(2-phenyl-1H-pyrrolo[3,2-c]pyridin-4-yl)amino]phenyl]acetamide
CID 117769787
N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
CID 155128753
2-[(4,6-dimethyl-2-pyridinyl)amino]-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 155128764
2-[(4-fluoro-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 155128765
2-[(6-fluoro-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 155128770

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one (CID 134290933) is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one is O=c1nc(Nc2cccc3[nH]ccc23)n(Cc2ccc(F)c(F)c2)cc1F.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one?
The InChIKey is RDXVENBTAPTURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O/c20-13-5-4-11(8-14(13)21)9-26-10-15(22)18(27)25-19(26)24-17-3-1-2-16-12(17)6-7-23-16/h1-8,10,23H,9H2,(H,24,25,27).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one has a molecular weight of 370.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one is sourced from PubChem (CID 134290933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).