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

C21H23ClFN3O2 — CID 135861953

IUPAC2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C21H23ClFN3O2/c1-21(2,3)20-24-16-6-7-26(10-15(16)19(27)25-20)9-12-11-28-17-5-4-13(23)8-14(17)18(12)22/h4-5,8H,6-7,9-11H2,1-3H3,(H,24,25,27)
InChIKeyCWGFYGLBUXJWIB-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.61
Rot. Bonds2

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

2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861953) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861953
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C21H23ClFN3O2/c1-21(2,3)20-24-16-6-7-26(10-15(16)19(27)25-20)9-12-11-28-17-5-4-13(23)8-14(17)18(12)22/h4-5,8H,6-7,9-11H2,1-3H3,(H,24,25,27)
InChIKeyCWGFYGLBUXJWIB-UHFFFAOYSA-N
XLogP3.61
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-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
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
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
2-(4-aminophenyl)-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861965

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2.
What is the InChIKey of 2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CWGFYGLBUXJWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-21(2,3)20-24-16-6-7-26(10-15(16)19(27)25-20)9-12-11-28-17-5-4-13(23)8-14(17)18(12)22/h4-5,8H,6-7,9-11H2,1-3H3,(H,24,25,27).
What are the key properties of 2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 403.89 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).