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

C21H23ClN4O3 — CID 135862253

IUPAC6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1c(N)oc3ccc(Cl)cc3c1=O)CC2
InChIInChI=1S/C21H23ClN4O3/c1-21(2,3)20-24-15-6-7-26(9-13(15)19(28)25-20)10-14-17(27)12-8-11(22)4-5-16(12)29-18(14)23/h4-5,8H,6-7,9-10,23H2,1-3H3,(H,24,25,28)
InChIKeySLNNEBGMVBIQMI-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.97
Rot. Bonds2

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

6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862253) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862253
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1c(N)oc3ccc(Cl)cc3c1=O)CC2
InChIInChI=1S/C21H23ClN4O3/c1-21(2,3)20-24-15-6-7-26(9-13(15)19(28)25-20)10-14-17(27)12-8-11(22)4-5-16(12)29-18(14)23/h4-5,8H,6-7,9-10,23H2,1-3H3,(H,24,25,28)
InChIKeySLNNEBGMVBIQMI-UHFFFAOYSA-N
XLogP2.97
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862260
6-[(2-amino-4-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862671
2-tert-butyl-6-[(2,6-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917289
2-tert-butyl-6-[(3,5-dichloro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945121
6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944208
2-amino-6-chloro-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one
CID 24909956
2-tert-butyl-6-[(2,3-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916609
2-tert-butyl-6-[(4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919923
2-tert-butyl-6-[(2,6-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917329
2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920102
2-tert-butyl-6-[(5-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861176
2-tert-butyl-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919982

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862253) is 6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1c(N)oc3ccc(Cl)cc3c1=O)CC2.
What is the InChIKey of 6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SLNNEBGMVBIQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-21(2,3)20-24-15-6-7-26(9-13(15)19(28)25-20)10-14-17(27)12-8-11(22)4-5-16(12)29-18(14)23/h4-5,8H,6-7,9-10,23H2,1-3H3,(H,24,25,28).
What are the key properties of 6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 414.89 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-6-chloro-4-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).