2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C20H23ClN4OS — CID 154459061

IUPAC2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC1SCc2ncnc(N3CCN(C(=O)C(C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C20H23ClN4OS/c1-13(15-3-5-16(21)6-4-15)20(26)25-9-7-24(8-10-25)19-18-14(2)27-11-17(18)22-12-23-19/h3-6,12-14H,7-11H2,1-2H3
InChIKeyZAQTXXDGACNOOT-UHFFFAOYSA-N
MW402.95 g/mol
LogP3.89
Rot. Bonds3

About 2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 154459061) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID154459061
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC1SCc2ncnc(N3CCN(C(=O)C(C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C20H23ClN4OS/c1-13(15-3-5-16(21)6-4-15)20(26)25-9-7-24(8-10-25)19-18-14(2)27-11-17(18)22-12-23-19/h3-6,12-14H,7-11H2,1-2H3
InChIKeyZAQTXXDGACNOOT-UHFFFAOYSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-2-amino-3-(4-chlorophenyl)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949295
(2S)-2-(4-chlorophenyl)-1-[4-[(5S)-5-ethenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 58458278
(S)-2-(4-chlorobenzyl)-3-(isopropylamino)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 53316665
(R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 23649242
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783593
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783594
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24786152
(R)-2-amino-3-(4-chlorophenyl)-1-(4-((R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949134
2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949292
(R)-2-amino-3-(4-fluorophenyl)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949296
(R)-2-amino-3-(3,4-difluorophenyl)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949446
(2R)-2-amino-3-(4-chlorophenyl)-1-(4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949606

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 154459061) is 2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is CC1SCc2ncnc(N3CCN(C(=O)C(C)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is ZAQTXXDGACNOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-13(15-3-5-16(21)6-4-15)20(26)25-9-7-24(8-10-25)19-18-14(2)27-11-17(18)22-12-23-19/h3-6,12-14H,7-11H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 402.95 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 154459061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).