4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde

C17H19ClN4O2S — CID 100514912

IUPAC4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCOc1ccc(N2CCN(c3nc(SC)nc(Cl)c3C=O)CC2)cc1
InChIInChI=1S/C17H19ClN4O2S/c1-24-13-5-3-12(4-6-13)21-7-9-22(10-8-21)16-14(11-23)15(18)19-17(20-16)25-2/h3-6,11H,7-10H2,1-2H3
InChIKeyHYTCSYNSWIWVBQ-UHFFFAOYSA-N
MW378.89 g/mol
LogP3.00
Rot. Bonds5

About 4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde

4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 100514912) has the molecular formula C17H19ClN4O2S and a molecular weight of 378.89 g/mol. Its IUPAC name is 4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID100514912
Molecular FormulaC17H19ClN4O2S
Molecular Weight378.89 g/mol
Exact Mass378.09
IUPAC Name4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCOc1ccc(N2CCN(c3nc(SC)nc(Cl)c3C=O)CC2)cc1
InChIInChI=1S/C17H19ClN4O2S/c1-24-13-5-3-12(4-6-13)21-7-9-22(10-8-21)16-14(11-23)15(18)19-17(20-16)25-2/h3-6,11H,7-10H2,1-2H3
InChIKeyHYTCSYNSWIWVBQ-UHFFFAOYSA-N
XLogP3.00
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine
CID 12877034
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2091587
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-(4-methoxyphenyl)piperidine
CID 10130315
1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine
CID 43654044
7-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-5,8-dione
CID 171715791
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenoxy)phenyl]methanone
CID 25093752
(3,6-dichloro-2-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51148520
4-[4,6-bis[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 10076145

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 100514912) is 4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde is COc1ccc(N2CCN(c3nc(SC)nc(Cl)c3C=O)CC2)cc1.
What is the InChIKey of 4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is HYTCSYNSWIWVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2S/c1-24-13-5-3-12(4-6-13)21-7-9-22(10-8-21)16-14(11-23)15(18)19-17(20-16)25-2/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 378.89 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 100514912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).