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

C23H25ClFN3O2 — CID 135861967

IUPAC6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C23H25ClFN3O2/c24-21-15(13-30-20-7-6-16(25)10-17(20)21)11-28-9-8-19-18(12-28)23(29)27-22(26-19)14-4-2-1-3-5-14/h6-7,10,14H,1-5,8-9,11-13H2,(H,26,27,29)
InChIKeyDVRRQWZOFQPSDY-UHFFFAOYSA-N
MW429.92 g/mol
LogP4.36
Rot. Bonds3

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

6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861967) has the molecular formula C23H25ClFN3O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-cyclohexyl-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-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861967
Molecular FormulaC23H25ClFN3O2
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC Name6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C23H25ClFN3O2/c24-21-15(13-30-20-7-6-16(25)10-17(20)21)11-28-9-8-19-18(12-28)23(29)27-22(26-19)14-4-2-1-3-5-14/h6-7,10,14H,1-5,8-9,11-13H2,(H,26,27,29)
InChIKeyDVRRQWZOFQPSDY-UHFFFAOYSA-N
XLogP4.36
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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-cyclohexyl-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-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861967) is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-cyclohexyl-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-cyclohexyl-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-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCC2)nc2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2.
What is the InChIKey of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DVRRQWZOFQPSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2/c24-21-15(13-30-20-7-6-16(25)10-17(20)21)11-28-9-8-19-18(12-28)23(29)27-22(26-19)14-4-2-1-3-5-14/h6-7,10,14H,1-5,8-9,11-13H2,(H,26,27,29).
What are the key properties of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 429.92 g/mol, XLogP of 4.36, 3 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-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).