6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H18ClN3OS — CID 24911733

IUPAC6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESClc1ccc(-c2ccc(CN3CCc4nc(-c5ccco5)ncc4C3)s2)cc1
InChIInChI=1S/C22H18ClN3OS/c23-17-5-3-15(4-6-17)21-8-7-18(28-21)14-26-10-9-19-16(13-26)12-24-22(25-19)20-2-1-11-27-20/h1-8,11-12H,9-10,13-14H2
InChIKeyYYCVVXQQXPPNDW-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.68
Rot. Bonds4

About 6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24911733) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is 6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24911733
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC Name6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESClc1ccc(-c2ccc(CN3CCc4nc(-c5ccco5)ncc4C3)s2)cc1
InChIInChI=1S/C22H18ClN3OS/c23-17-5-3-15(4-6-17)21-8-7-18(28-21)14-26-10-9-19-16(13-26)12-24-22(25-19)20-2-1-11-27-20/h1-8,11-12H,9-10,13-14H2
InChIKeyYYCVVXQQXPPNDW-UHFFFAOYSA-N
XLogP5.68
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911725
6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911740
2-(4-chlorophenyl)-6-[(5-chlorothiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909324
1-[5-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone
CID 24910977
6-[(5-phenylthiophen-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911338
5-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2,4-dimethyl-1,3-thiazole
CID 24913203
6-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911062
5-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4-methyl-1,3-thiazole
CID 24916500
6-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910914
6-[(2,4-dimethylphenyl)methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928683
2-pyridin-4-yl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915697
2-(4-chlorophenyl)-6-[(2,6-dichlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928899

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24911733) is 6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Clc1ccc(-c2ccc(CN3CCc4nc(-c5ccco5)ncc4C3)s2)cc1.
What is the InChIKey of 6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is YYCVVXQQXPPNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c23-17-5-3-15(4-6-17)21-8-7-18(28-21)14-26-10-9-19-16(13-26)12-24-22(25-19)20-2-1-11-27-20/h1-8,11-12H,9-10,13-14H2.
What are the key properties of 6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 407.93 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24911733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).