1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one

C20H15ClF2N4O — CID 134291013

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one
SMILESCc1cc2[nH]ccc2cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H15ClF2N4O/c1-11-6-18-13(4-5-24-18)8-17(11)25-20-26-19(28)16(23)10-27(20)9-12-2-3-15(22)14(21)7-12/h2-8,10,24H,9H2,1H3,(H,25,26,28)
InChIKeyUNPKOCUAMQPBHK-UHFFFAOYSA-N
MW400.82 g/mol
LogP4.76
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one (PubChem CID 134291013) has the molecular formula C20H15ClF2N4O and a molecular weight of 400.82 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one
PubChem CID134291013
Molecular FormulaC20H15ClF2N4O
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one
SMILESCc1cc2[nH]ccc2cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H15ClF2N4O/c1-11-6-18-13(4-5-24-18)8-17(11)25-20-26-19(28)16(23)10-27(20)9-12-2-3-15(22)14(21)7-12/h2-8,10,24H,9H2,1H3,(H,25,26,28)
InChIKeyUNPKOCUAMQPBHK-UHFFFAOYSA-N
XLogP4.76
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 16022473
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 73294502
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]but-2-enamide
CID 164615728
N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780185
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290344
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290699
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-chloro-1H-indol-4-yl)amino]-5-methoxypyrimidin-4-one
CID 134290718
5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290723
1-[(3-chloro-5-fluorophenyl)methyl]-2-[(6-chloro-1H-indol-4-yl)amino]-5-methoxypyrimidin-4-one
CID 134290831
3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290894
1-[(3,4-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-one
CID 134290905
1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one
CID 134290933

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one (CID 134291013) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one is Cc1cc2[nH]ccc2cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one?
The InChIKey is UNPKOCUAMQPBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O/c1-11-6-18-13(4-5-24-18)8-17(11)25-20-26-19(28)16(23)10-27(20)9-12-2-3-15(22)14(21)7-12/h2-8,10,24H,9H2,1H3,(H,25,26,28).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one has a molecular weight of 400.82 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134291013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).