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

C22H22ClFN4O2 — CID 135861956

IUPAC6-[(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
SMILESO=c1[nH]c(C2=NCCCC2)nc2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C22H22ClFN4O2/c23-20-13(12-30-19-5-4-14(24)9-15(19)20)10-28-8-6-17-16(11-28)22(29)27-21(26-17)18-3-1-2-7-25-18/h4-5,9H,1-3,6-8,10-12H2,(H,26,27,29)
InChIKeyOHOYICBRBTZHPN-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.28
Rot. Bonds3

About 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

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 (PubChem CID 135861956) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID135861956
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name6-[(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
SMILESO=c1[nH]c(C2=NCCCC2)nc2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C22H22ClFN4O2/c23-20-13(12-30-19-5-4-14(24)9-15(19)20)10-28-8-6-17-16(11-28)22(29)27-21(26-17)18-3-1-2-7-25-18/h4-5,9H,1-3,6-8,10-12H2,(H,26,27,29)
InChIKeyOHOYICBRBTZHPN-UHFFFAOYSA-N
XLogP3.28
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-Fluorophenyl)methyl]-6-(2-phenoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135424181
2-[(4-Fluorophenyl)methyl]-6-(2-phenoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135619274
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-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861951
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
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
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861964

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c(C2=NCCCC2)nc2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2.
What is the InChIKey of 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?
The InChIKey is OHOYICBRBTZHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c23-20-13(12-30-19-5-4-14(24)9-15(19)20)10-28-8-6-17-16(11-28)22(29)27-21(26-17)18-3-1-2-7-25-18/h4-5,9H,1-3,6-8,10-12H2,(H,26,27,29).
What are the key properties of 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?
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 has a molecular weight of 428.90 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135861956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).