N-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide

C17H20ClN5OS — CID 86671798

IUPACN-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1cccc(Sc2cnc(N3CCN(C)CC3)nc2Cl)c1
InChIInChI=1S/C17H20ClN5OS/c1-12(24)20-13-4-3-5-14(10-13)25-15-11-19-17(21-16(15)18)23-8-6-22(2)7-9-23/h3-5,10-11H,6-9H2,1-2H3,(H,20,24)
InChIKeyYQOJQAJNINXZJT-UHFFFAOYSA-N
MW377.90 g/mol
LogP2.99
Rot. Bonds4

About N-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide

N-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide (PubChem CID 86671798) has the molecular formula C17H20ClN5OS and a molecular weight of 377.90 g/mol. Its IUPAC name is N-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
PubChem CID86671798
Molecular FormulaC17H20ClN5OS
Molecular Weight377.90 g/mol
Exact Mass377.11
IUPAC NameN-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1cccc(Sc2cnc(N3CCN(C)CC3)nc2Cl)c1
InChIInChI=1S/C17H20ClN5OS/c1-12(24)20-13-4-3-5-14(10-13)25-15-11-19-17(21-16(15)18)23-8-6-22(2)7-9-23/h3-5,10-11H,6-9H2,1-2H3,(H,20,24)
InChIKeyYQOJQAJNINXZJT-UHFFFAOYSA-N
XLogP2.99
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-((5-chloro-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)thio)phenyl)acrylamide
CID 44607531
1-Piperazinepropanamide, N-(4-(methylthio)phenyl)-4-(2-pyridinyl)-
CID 3070508
N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 134130230
1-Piperazinepropanamide, N-(4-(1-methylethylthio)phenyl)-4-(2-pyridinyl)-
CID 11971557
N-[4-(Methylsulfanyl)phenyl]-1-(pyrimidin-2-YL)piperidine-4-carboxamide
CID 16014611
N-(2-methylsulfanylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 3630245
2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide
CID 66973694
2-amino-N-[3-[4-methoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide
CID 68381061
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-pyridin-3-ylsulfanylphenyl)acetamide
CID 155542708
1-[4-(Methylsulfanyl)phenyl]-3-[1-(pyrimidin-2-YL)piperidin-4-YL]urea
CID 23609684
1-(4-methylpyrimidin-2-yl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 53102034
1-(4-methyl-2-pyrimidinyl)-N-[3-(methylsulfanyl)phenyl]-4-piperidinecarboxamide
CID 53102136

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide (CID 86671798) is N-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide is CC(=O)Nc1cccc(Sc2cnc(N3CCN(C)CC3)nc2Cl)c1.
What is the InChIKey of N-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide?
The InChIKey is YQOJQAJNINXZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5OS/c1-12(24)20-13-4-3-5-14(10-13)25-15-11-19-17(21-16(15)18)23-8-6-22(2)7-9-23/h3-5,10-11H,6-9H2,1-2H3,(H,20,24).
What are the key properties of N-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide?
N-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide has a molecular weight of 377.90 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 86671798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).