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

C21H22ClN3O3 — CID 135944220

IUPAC6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc2oc(=O)c(CN3CCc4nc(C(C)C)[nH]c(=O)c4C3)c(Cl)c2c1
InChIInChI=1S/C21H22ClN3O3/c1-11(2)19-23-16-6-7-25(9-14(16)20(26)24-19)10-15-18(22)13-8-12(3)4-5-17(13)28-21(15)27/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,23,24,26)
InChIKeyCTPVUGJHTVCLCO-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.52
Rot. Bonds3

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

6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944220) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944220
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc2oc(=O)c(CN3CCc4nc(C(C)C)[nH]c(=O)c4C3)c(Cl)c2c1
InChIInChI=1S/C21H22ClN3O3/c1-11(2)19-23-16-6-7-25(9-14(16)20(26)24-19)10-15-18(22)13-8-12(3)4-5-17(13)28-21(15)27/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,23,24,26)
InChIKeyCTPVUGJHTVCLCO-UHFFFAOYSA-N
XLogP3.52
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944220) is 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc2oc(=O)c(CN3CCc4nc(C(C)C)[nH]c(=O)c4C3)c(Cl)c2c1.
What is the InChIKey of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CTPVUGJHTVCLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-11(2)19-23-16-6-7-25(9-14(16)20(26)24-19)10-15-18(22)13-8-12(3)4-5-17(13)28-21(15)27/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,23,24,26).
What are the key properties of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 399.88 g/mol, XLogP of 3.52, 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-methyl-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).