4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide

C14H16BrN5OS — CID 122299172

IUPAC4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCN1CCN(c2ncc(NC(=O)c3cc(Br)cs3)cn2)CC1
InChIInChI=1S/C14H16BrN5OS/c1-19-2-4-20(5-3-19)14-16-7-11(8-17-14)18-13(21)12-6-10(15)9-22-12/h6-9H,2-5H2,1H3,(H,18,21)
InChIKeyRTCGWCITIMXBAI-UHFFFAOYSA-N
MW382.29 g/mol
LogP2.30
Rot. Bonds3

About 4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide

4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 122299172) has the molecular formula C14H16BrN5OS and a molecular weight of 382.29 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID122299172
Molecular FormulaC14H16BrN5OS
Molecular Weight382.29 g/mol
Exact Mass381.03
IUPAC Name4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCN1CCN(c2ncc(NC(=O)c3cc(Br)cs3)cn2)CC1
InChIInChI=1S/C14H16BrN5OS/c1-19-2-4-20(5-3-19)14-16-7-11(8-17-14)18-13(21)12-6-10(15)9-22-12/h6-9H,2-5H2,1H3,(H,18,21)
InChIKeyRTCGWCITIMXBAI-UHFFFAOYSA-N
XLogP2.30
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 91967930
5-fluoro-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyridine-3-carboxamide
CID 122299236
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122299077
2-methyl-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 91967927
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylsulfanylbenzamide
CID 122299186
3-methoxy-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 71790006
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide
CID 91967957
2-methoxy-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]acetamide
CID 91967926
N-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253945
(4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343517
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxane-4-carboxamide
CID 122299154
N-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253961

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide (CID 122299172) is 4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide is CN1CCN(c2ncc(NC(=O)c3cc(Br)cs3)cn2)CC1.
What is the InChIKey of 4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is RTCGWCITIMXBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5OS/c1-19-2-4-20(5-3-19)14-16-7-11(8-17-14)18-13(21)12-6-10(15)9-22-12/h6-9H,2-5H2,1H3,(H,18,21).
What are the key properties of 4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide?
4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 382.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 122299172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).