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

C20H21ClFN3O2 — CID 135861960

IUPAC6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C20H21ClFN3O2/c1-2-3-18-23-16-6-7-25(10-15(16)20(26)24-18)9-12-11-27-17-5-4-13(22)8-14(17)19(12)21/h4-5,8H,2-3,6-7,9-11H2,1H3,(H,23,24,26)
InChIKeyIQNYHWQRHHPXPN-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.26
Rot. Bonds4

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

6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861960) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-propyl-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-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861960
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC Name6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C20H21ClFN3O2/c1-2-3-18-23-16-6-7-25(10-15(16)20(26)24-18)9-12-11-27-17-5-4-13(22)8-14(17)19(12)21/h4-5,8H,2-3,6-7,9-11H2,1H3,(H,23,24,26)
InChIKeyIQNYHWQRHHPXPN-UHFFFAOYSA-N
XLogP3.26
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.26
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
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
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

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-propyl-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-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861960) is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-propyl-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-propyl-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-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCc1nc2c(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-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IQNYHWQRHHPXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c1-2-3-18-23-16-6-7-25(10-15(16)20(26)24-18)9-12-11-27-17-5-4-13(22)8-14(17)19(12)21/h4-5,8H,2-3,6-7,9-11H2,1H3,(H,23,24,26).
What are the key properties of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 389.86 g/mol, XLogP of 3.26, 4 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-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).