12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one

C21H18ClN3OS — CID 135360400

IUPAC12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ncncc3c1C2c1ccc(Cl)s1
InChIInChI=1S/C21H18ClN3OS/c1-21(2)7-14-19(15(26)8-21)20(16-5-6-17(22)27-16)18-11-9-23-10-24-12(11)3-4-13(18)25-14/h3-6,9-10,20,25H,7-8H2,1-2H3
InChIKeyUICQBMFZLLMNIS-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.55
Rot. Bonds1

About 12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one

12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one (PubChem CID 135360400) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one.

Molecular Properties

Compound Name12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one
PubChem CID135360400
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ncncc3c1C2c1ccc(Cl)s1
InChIInChI=1S/C21H18ClN3OS/c1-21(2)7-14-19(15(26)8-21)20(16-5-6-17(22)27-16)18-11-9-23-10-24-12(11)3-4-13(18)25-14/h3-6,9-10,20,25H,7-8H2,1-2H3
InChIKeyUICQBMFZLLMNIS-UHFFFAOYSA-N
XLogP5.55
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one?
The IUPAC name of 12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one (CID 135360400) is 12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one.
What is the SMILES notation for 12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one?
The canonical SMILES for 12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncncc3c1C2c1ccc(Cl)s1.
What is the InChIKey of 12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one?
The InChIKey is UICQBMFZLLMNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-21(2)7-14-19(15(26)8-21)20(16-5-6-17(22)27-16)18-11-9-23-10-24-12(11)3-4-13(18)25-14/h3-6,9-10,20,25H,7-8H2,1-2H3.
What are the key properties of 12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one?
12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one has a molecular weight of 395.92 g/mol, XLogP of 5.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one is sourced from PubChem (CID 135360400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).