2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one

C22H23FN4O — CID 135896092

IUPAC2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cccc(CN(C)[C@H](c3ccccn3)C3CC3)c2)[nH]c(=O)c1F
InChIInChI=1S/C22H23FN4O/c1-14-19(23)22(28)26-21(25-14)17-7-5-6-15(12-17)13-27(2)20(16-9-10-16)18-8-3-4-11-24-18/h3-8,11-12,16,20H,9-10,13H2,1-2H3,(H,25,26,28)/t20-/m0/s1
InChIKeyYWOLGCDHNFIXRE-FQEVSTJZSA-N
MW378.45 g/mol
LogP3.86
Rot. Bonds6

About 2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one

2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one (PubChem CID 135896092) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
PubChem CID135896092
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cccc(CN(C)[C@H](c3ccccn3)C3CC3)c2)[nH]c(=O)c1F
InChIInChI=1S/C22H23FN4O/c1-14-19(23)22(28)26-21(25-14)17-7-5-6-15(12-17)13-27(2)20(16-9-10-16)18-8-3-4-11-24-18/h3-8,11-12,16,20H,9-10,13H2,1-2H3,(H,25,26,28)/t20-/m0/s1
InChIKeyYWOLGCDHNFIXRE-FQEVSTJZSA-N
XLogP3.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one (CID 135896092) is 2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cccc(CN(C)[C@H](c3ccccn3)C3CC3)c2)[nH]c(=O)c1F.
What is the InChIKey of 2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The InChIKey is YWOLGCDHNFIXRE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-14-19(23)22(28)26-21(25-14)17-7-5-6-15(12-17)13-27(2)20(16-9-10-16)18-8-3-4-11-24-18/h3-8,11-12,16,20H,9-10,13H2,1-2H3,(H,25,26,28)/t20-/m0/s1.
What are the key properties of 2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one has a molecular weight of 378.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135896092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).