2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone

C26H23ClN4OS — CID 54613090

IUPAC2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone
SMILESCC1CCCc2c1nc1nc(SCC(=O)c3ccccc3)nc(N)c1c2-c1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN4OS/c1-15-6-5-9-19-21(17-10-12-18(27)13-11-17)22-24(28)30-26(31-25(22)29-23(15)19)33-14-20(32)16-7-3-2-4-8-16/h2-4,7-8,10-13,15H,5-6,9,14H2,1H3,(H2,28,29,30,31)
InChIKeyPIIWVDGHCNHOQF-UHFFFAOYSA-N
MW475.02 g/mol
LogP6.34
Rot. Bonds5

About 2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone

2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 54613090) has the molecular formula C26H23ClN4OS and a molecular weight of 475.02 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone
PubChem CID54613090
Molecular FormulaC26H23ClN4OS
Molecular Weight475.02 g/mol
Exact Mass474.13
IUPAC Name2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone
SMILESCC1CCCc2c1nc1nc(SCC(=O)c3ccccc3)nc(N)c1c2-c1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN4OS/c1-15-6-5-9-19-21(17-10-12-18(27)13-11-17)22-24(28)30-26(31-25(22)29-23(15)19)33-14-20(32)16-7-3-2-4-8-16/h2-4,7-8,10-13,15H,5-6,9,14H2,1H3,(H2,28,29,30,31)
InChIKeyPIIWVDGHCNHOQF-UHFFFAOYSA-N
XLogP6.34
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.02
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone (CID 54613090) is 2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone is CC1CCCc2c1nc1nc(SCC(=O)c3ccccc3)nc(N)c1c2-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is PIIWVDGHCNHOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4OS/c1-15-6-5-9-19-21(17-10-12-18(27)13-11-17)22-24(28)30-26(31-25(22)29-23(15)19)33-14-20(32)16-7-3-2-4-8-16/h2-4,7-8,10-13,15H,5-6,9,14H2,1H3,(H2,28,29,30,31).
What are the key properties of 2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone?
2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 475.02 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-chlorophenyl)-9-methyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 54613090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).