1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one

C19H17ClF2N4O2 — CID 134291048

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one
SMILESCOc1nc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(Cl)c2)cc1C
InChIInChI=1S/C19H17ClF2N4O2/c1-10-6-16(11(2)23-18(10)28-3)24-19-25-17(27)15(22)9-26(19)8-12-4-5-14(21)13(20)7-12/h4-7,9H,8H2,1-3H3,(H,24,25,27)
InChIKeyQIOMITSQVMLPMF-UHFFFAOYSA-N
MW406.82 g/mol
LogP3.99
Rot. Bonds5

About 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one (PubChem CID 134291048) has the molecular formula C19H17ClF2N4O2 and a molecular weight of 406.82 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one
PubChem CID134291048
Molecular FormulaC19H17ClF2N4O2
Molecular Weight406.82 g/mol
Exact Mass406.10
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one
SMILESCOc1nc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(Cl)c2)cc1C
InChIInChI=1S/C19H17ClF2N4O2/c1-10-6-16(11(2)23-18(10)28-3)24-19-25-17(27)15(22)9-26(19)8-12-4-5-14(21)13(20)7-12/h4-7,9H,8H2,1-3H3,(H,24,25,27)
InChIKeyQIOMITSQVMLPMF-UHFFFAOYSA-N
XLogP3.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one (CID 134291048) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one is COc1nc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(Cl)c2)cc1C.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one?
The InChIKey is QIOMITSQVMLPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N4O2/c1-10-6-16(11(2)23-18(10)28-3)24-19-25-17(27)15(22)9-26(19)8-12-4-5-14(21)13(20)7-12/h4-7,9H,8H2,1-3H3,(H,24,25,27).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one has a molecular weight of 406.82 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one is sourced from PubChem (CID 134291048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).