4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine

C16H19ClN4OS — CID 138647349

IUPAC4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine
SMILESCOc1cccc(SN2CCN(c3nc(C)cc(Cl)n3)CC2)c1
InChIInChI=1S/C16H19ClN4OS/c1-12-10-15(17)19-16(18-12)20-6-8-21(9-7-20)23-14-5-3-4-13(11-14)22-2/h3-5,10-11H,6-9H2,1-2H3
InChIKeyADOVNSBFWCEACQ-UHFFFAOYSA-N
MW350.88 g/mol
LogP3.28
Rot. Bonds4

About 4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine

4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine (PubChem CID 138647349) has the molecular formula C16H19ClN4OS and a molecular weight of 350.88 g/mol. Its IUPAC name is 4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine
PubChem CID138647349
Molecular FormulaC16H19ClN4OS
Molecular Weight350.88 g/mol
Exact Mass350.10
IUPAC Name4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine
SMILESCOc1cccc(SN2CCN(c3nc(C)cc(Cl)n3)CC2)c1
InChIInChI=1S/C16H19ClN4OS/c1-12-10-15(17)19-16(18-12)20-6-8-21(9-7-20)23-14-5-3-4-13(11-14)22-2/h3-5,10-11H,6-9H2,1-2H3
InChIKeyADOVNSBFWCEACQ-UHFFFAOYSA-N
XLogP3.28
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.88
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine
CID 138647119
2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-3-ylpyrimidin-4-amine
CID 145171477
2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine
CID 145171415
4-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133282077
1-(3-methoxyphenyl)sulfanyl-4-(4-methylpiperidin-1-yl)piperidine
CID 146666972
N-(3-methoxyphenyl)-6-methyl-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109324293
2-[4-(2-chlorophenyl)piperazin-1-yl]-4,6-dimethylpyrimidine
CID 36723487
4-[(3-methoxyphenyl)methoxy]-6-methyl-2-piperidin-1-ylpyrimidine
CID 75358366
N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-4,5-dimethyl-4,5-dihydropyrimidin-6-amine
CID 138647122
4-(4,6-dimethylpyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 39773361
1-iodo-4-(3-methoxyphenyl)piperazine
CID 142256394
(3-methoxyphenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 121031903

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine?
The IUPAC name of 4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine (CID 138647349) is 4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine.
What is the SMILES notation for 4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine?
The canonical SMILES for 4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine is COc1cccc(SN2CCN(c3nc(C)cc(Cl)n3)CC2)c1.
What is the InChIKey of 4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine?
The InChIKey is ADOVNSBFWCEACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4OS/c1-12-10-15(17)19-16(18-12)20-6-8-21(9-7-20)23-14-5-3-4-13(11-14)22-2/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine?
4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine has a molecular weight of 350.88 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidine is sourced from PubChem (CID 138647349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).