6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H17ClFN3O2 — CID 135861951

IUPAC6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C18H17ClFN3O2/c1-10-21-15-4-5-23(8-14(15)18(24)22-10)7-11-9-25-16-3-2-12(20)6-13(16)17(11)19/h2-3,6H,4-5,7-9H2,1H3,(H,21,22,24)
InChIKeyJIEJIRUBUHLVGY-UHFFFAOYSA-N
MW361.80 g/mol
LogP2.62
Rot. Bonds2

About 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861951) has the molecular formula C18H17ClFN3O2 and a molecular weight of 361.80 g/mol. Its IUPAC name is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861951
Molecular FormulaC18H17ClFN3O2
Molecular Weight361.80 g/mol
Exact Mass361.10
IUPAC Name6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C18H17ClFN3O2/c1-10-21-15-4-5-23(8-14(15)18(24)22-10)7-11-9-25-16-3-2-12(20)6-13(16)17(11)19/h2-3,6H,4-5,7-9H2,1H3,(H,21,22,24)
InChIKeyJIEJIRUBUHLVGY-UHFFFAOYSA-N
XLogP2.62
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-6-[2-({2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]pyrimidin-4-ol
CID 136046732
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24907576
13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 117055259
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861950
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861952
2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861953
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861954
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861955
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861956
2-amino-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861957
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861960
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861961

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861951) is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2.
What is the InChIKey of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JIEJIRUBUHLVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2/c1-10-21-15-4-5-23(8-14(15)18(24)22-10)7-11-9-25-16-3-2-12(20)6-13(16)17(11)19/h2-3,6H,4-5,7-9H2,1H3,(H,21,22,24).
What are the key properties of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 361.80 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).