1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione

C26H20ClN3O5 — CID 146048774

IUPAC1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(C)c2cc(-c3ccc4c(=O)[nH]c(=O)n(Cc5ccc(Cl)cc5)c4n3)c(O)c(C)c2oc1=O
InChIInChI=1S/C26H20ClN3O5/c1-12-13(2)25(33)35-22-14(3)21(31)19(10-18(12)22)20-9-8-17-23(28-20)30(26(34)29-24(17)32)11-15-4-6-16(27)7-5-15/h4-10,31H,11H2,1-3H3,(H,29,32,34)
InChIKeyIKOKMQVGNLOWJE-UHFFFAOYSA-N
MW489.92 g/mol
LogP4.19
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione

1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 146048774) has the molecular formula C26H20ClN3O5 and a molecular weight of 489.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID146048774
Molecular FormulaC26H20ClN3O5
Molecular Weight489.92 g/mol
Exact Mass489.11
IUPAC Name1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(C)c2cc(-c3ccc4c(=O)[nH]c(=O)n(Cc5ccc(Cl)cc5)c4n3)c(O)c(C)c2oc1=O
InChIInChI=1S/C26H20ClN3O5/c1-12-13(2)25(33)35-22-14(3)21(31)19(10-18(12)22)20-9-8-17-23(28-20)30(26(34)29-24(17)32)11-15-4-6-16(27)7-5-15/h4-10,31H,11H2,1-3H3,(H,29,32,34)
InChIKeyIKOKMQVGNLOWJE-UHFFFAOYSA-N
XLogP4.19
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 146048774) is 1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione is Cc1c(C)c2cc(-c3ccc4c(=O)[nH]c(=O)n(Cc5ccc(Cl)cc5)c4n3)c(O)c(C)c2oc1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is IKOKMQVGNLOWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O5/c1-12-13(2)25(33)35-22-14(3)21(31)19(10-18(12)22)20-9-8-17-23(28-20)30(26(34)29-24(17)32)11-15-4-6-16(27)7-5-15/h4-10,31H,11H2,1-3H3,(H,29,32,34).
What are the key properties of 1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione?
1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 489.92 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-7-(7-hydroxy-3,4,8-trimethyl-2-oxochromen-6-yl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 146048774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).