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

C21H22ClN3O3 — CID 135944228

IUPAC6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(C)ccc3oc1=O)CC2
InChIInChI=1S/C21H22ClN3O3/c1-3-4-18-23-16-7-8-25(10-14(16)20(26)24-18)11-15-19(22)13-9-12(2)5-6-17(13)28-21(15)27/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,23,24,26)
InChIKeyMUEPZZYHGGGCCU-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.35
Rot. Bonds4

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

6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944228) 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-propyl-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-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944228
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(C)ccc3oc1=O)CC2
InChIInChI=1S/C21H22ClN3O3/c1-3-4-18-23-16-7-8-25(10-14(16)20(26)24-18)11-15-19(22)13-9-12(2)5-6-17(13)28-21(15)27/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,23,24,26)
InChIKeyMUEPZZYHGGGCCU-UHFFFAOYSA-N
XLogP3.35
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.35
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-propyl-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-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944228) is 6-[(4-chloro-6-methyl-2-oxochromen-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-methyl-2-oxochromen-3-yl)methyl]-2-propyl-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-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(C)ccc3oc1=O)CC2.
What is the InChIKey of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MUEPZZYHGGGCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-3-4-18-23-16-7-8-25(10-14(16)20(26)24-18)11-15-19(22)13-9-12(2)5-6-17(13)28-21(15)27/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,23,24,26).
What are the key properties of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 399.88 g/mol, XLogP of 3.35, 4 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-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).