6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one

C20H21ClN4O2S — CID 27162757

IUPAC6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C20H21ClN4O2S/c1-13-16-18(22-12-23(2)19(16)26)28-17(13)20(27)25-9-7-24(8-10-25)11-14-3-5-15(21)6-4-14/h3-6,12H,7-11H2,1-2H3
InChIKeyMYCHZPLUAXFBKQ-UHFFFAOYSA-N
MW416.93 g/mol
LogP2.91
Rot. Bonds3

About 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one

6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 27162757) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID27162757
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C20H21ClN4O2S/c1-13-16-18(22-12-23(2)19(16)26)28-17(13)20(27)25-9-7-24(8-10-25)11-14-3-5-15(21)6-4-14/h3-6,12H,7-11H2,1-2H3
InChIKeyMYCHZPLUAXFBKQ-UHFFFAOYSA-N
XLogP2.91
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 55657281
3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
CID 86884033
6-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 37399724
6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51229450
6-(4-benzylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 23825059
tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
CID 31517500
6-(3,5-dimethylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 4085132
N-(1-benzylpiperidin-4-yl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 15999563
6-[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110120963
3-[(3-fluorophenyl)methyl]-5-methyl-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 23989927
(4-benzylpiperazin-1-yl)-[4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 6617150
N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 27163729

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one (CID 27162757) is 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)sc2ncn(C)c(=O)c12.
What is the InChIKey of 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is MYCHZPLUAXFBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-13-16-18(22-12-23(2)19(16)26)28-17(13)20(27)25-9-7-24(8-10-25)11-14-3-5-15(21)6-4-14/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one?
6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 416.93 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27162757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).