N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide

C18H23N5OS — CID 90543746

IUPACN-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide
SMILESCN1CCN(c2cc(NC(=O)CCSc3ccccc3)ncn2)CC1
InChIInChI=1S/C18H23N5OS/c1-22-8-10-23(11-9-22)17-13-16(19-14-20-17)21-18(24)7-12-25-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H,19,20,21,24)
InChIKeyVXQSJYBLKLIGPP-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.35
Rot. Bonds6

About N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide

N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide (PubChem CID 90543746) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide
PubChem CID90543746
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC NameN-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide
SMILESCN1CCN(c2cc(NC(=O)CCSc3ccccc3)ncn2)CC1
InChIInChI=1S/C18H23N5OS/c1-22-8-10-23(11-9-22)17-13-16(19-14-20-17)21-18(24)7-12-25-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H,19,20,21,24)
InChIKeyVXQSJYBLKLIGPP-UHFFFAOYSA-N
XLogP2.35
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylpropanamide
CID 90543791
1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
CID 90544020
2-(2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide
CID 90543826
2-fluoro-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543726
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2-carboxamide
CID 90543989
2-cyclohexyl-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide
CID 90543700
2-methoxy-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543765
2-ethoxy-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543723
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)sulfanylacetamide
CID 90544014
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-phenoxypropanamide
CID 90543811
4-phenyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)butanamide
CID 90544865
2,4-dimethyl-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543966

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide (CID 90543746) is N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide is CN1CCN(c2cc(NC(=O)CCSc3ccccc3)ncn2)CC1.
What is the InChIKey of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide?
The InChIKey is VXQSJYBLKLIGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-22-8-10-23(11-9-22)17-13-16(19-14-20-17)21-18(24)7-12-25-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H,19,20,21,24).
What are the key properties of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide?
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide has a molecular weight of 357.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 90543746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).