2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one

C24H21Cl2N3O — CID 135923596

IUPAC2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cccc(-c2nc3nc(C(C)(C)C)[nH]c(=O)c3cc2-c2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C24H21Cl2N3O/c1-13-6-5-7-16(19(13)26)20-17(14-8-10-15(25)11-9-14)12-18-21(27-20)28-23(24(2,3)4)29-22(18)30/h5-12H,1-4H3,(H,27,28,29,30)
InChIKeyCVNYPWWDFWJKNX-UHFFFAOYSA-N
MW438.36 g/mol
LogP6.56
Rot. Bonds2

About 2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one

2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135923596) has the molecular formula C24H21Cl2N3O and a molecular weight of 438.36 g/mol. Its IUPAC name is 2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135923596
Molecular FormulaC24H21Cl2N3O
Molecular Weight438.36 g/mol
Exact Mass437.11
IUPAC Name2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cccc(-c2nc3nc(C(C)(C)C)[nH]c(=O)c3cc2-c2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C24H21Cl2N3O/c1-13-6-5-7-16(19(13)26)20-17(14-8-10-15(25)11-9-14)12-18-21(27-20)28-23(24(2,3)4)29-22(18)30/h5-12H,1-4H3,(H,27,28,29,30)
InChIKeyCVNYPWWDFWJKNX-UHFFFAOYSA-N
XLogP6.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.36
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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7-tert-butyl-6-(4-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
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11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one
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CID 25098370
(2S)-1-[2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
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4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
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2-tert-butyl-8-[4-(dimethylamino)phenyl]-3H-pyrido[4,3-d]pyrimidin-4-one
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6-(2-chloro-3-methylphenyl)-3,4-dihydro-1H-quinolin-2-one
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6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 102048271

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135923596) is 2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one is Cc1cccc(-c2nc3nc(C(C)(C)C)[nH]c(=O)c3cc2-c2ccc(Cl)cc2)c1Cl.
What is the InChIKey of 2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is CVNYPWWDFWJKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O/c1-13-6-5-7-16(19(13)26)20-17(14-8-10-15(25)11-9-14)12-18-21(27-20)28-23(24(2,3)4)29-22(18)30/h5-12H,1-4H3,(H,27,28,29,30).
What are the key properties of 2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 438.36 g/mol, XLogP of 6.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(2-chloro-3-methylphenyl)-6-(4-chlorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135923596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).