N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine

C19H21ClN6S2 — CID 143313610

IUPACN-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine
SMILESCN(C)SN1CCN(c2ncc(-c3ccc(Cl)cc3)c(-c3nccs3)n2)CC1
InChIInChI=1S/C19H21ClN6S2/c1-24(2)28-26-10-8-25(9-11-26)19-22-13-16(14-3-5-15(20)6-4-14)17(23-19)18-21-7-12-27-18/h3-7,12-13H,8-11H2,1-2H3
InChIKeyDLCMURNGUMDWTM-UHFFFAOYSA-N
MW433.01 g/mol
LogP4.17
Rot. Bonds5

About N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine

N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine (PubChem CID 143313610) has the molecular formula C19H21ClN6S2 and a molecular weight of 433.01 g/mol. Its IUPAC name is N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine.

Molecular Properties

Compound NameN-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine
PubChem CID143313610
Molecular FormulaC19H21ClN6S2
Molecular Weight433.01 g/mol
Exact Mass432.10
IUPAC NameN-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine
SMILESCN(C)SN1CCN(c2ncc(-c3ccc(Cl)cc3)c(-c3nccs3)n2)CC1
InChIInChI=1S/C19H21ClN6S2/c1-24(2)28-26-10-8-25(9-11-26)19-22-13-16(14-3-5-15(20)6-4-14)17(23-19)18-21-7-12-27-18/h3-7,12-13H,8-11H2,1-2H3
InChIKeyDLCMURNGUMDWTM-UHFFFAOYSA-N
XLogP4.17
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.01
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine?
The IUPAC name of N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine (CID 143313610) is N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine.
What is the SMILES notation for N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine?
The canonical SMILES for N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine is CN(C)SN1CCN(c2ncc(-c3ccc(Cl)cc3)c(-c3nccs3)n2)CC1.
What is the InChIKey of N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine?
The InChIKey is DLCMURNGUMDWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6S2/c1-24(2)28-26-10-8-25(9-11-26)19-22-13-16(14-3-5-15(20)6-4-14)17(23-19)18-21-7-12-27-18/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine?
N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine has a molecular weight of 433.01 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-chlorophenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-yl]piperazin-1-yl]sulfanyl-N-methylmethanamine is sourced from PubChem (CID 143313610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).