4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide

C15H17BrN4OS — CID 122317877

IUPAC4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc(N2CCCC2)nc(CNC(=O)c2cc(Br)cs2)n1
InChIInChI=1S/C15H17BrN4OS/c1-10-6-14(20-4-2-3-5-20)19-13(18-10)8-17-15(21)12-7-11(16)9-22-12/h6-7,9H,2-5,8H2,1H3,(H,17,21)
InChIKeyXEQRFFOMDFUGSB-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.14
Rot. Bonds4

About 4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide

4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide (PubChem CID 122317877) has the molecular formula C15H17BrN4OS and a molecular weight of 381.30 g/mol. Its IUPAC name is 4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
PubChem CID122317877
Molecular FormulaC15H17BrN4OS
Molecular Weight381.30 g/mol
Exact Mass380.03
IUPAC Name4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc(N2CCCC2)nc(CNC(=O)c2cc(Br)cs2)n1
InChIInChI=1S/C15H17BrN4OS/c1-10-6-14(20-4-2-3-5-20)19-13(18-10)8-17-15(21)12-7-11(16)9-22-12/h6-7,9H,2-5,8H2,1H3,(H,17,21)
InChIKeyXEQRFFOMDFUGSB-UHFFFAOYSA-N
XLogP3.14
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 122318277
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 71807389
4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318023
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 122318073
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]pyrimidine-2-carboxamide
CID 121137147
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]naphthalene-2-carboxamide
CID 122318067
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(trifluoromethyl)benzamide
CID 122317676
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide
CID 122318432
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 122318097
4-cyano-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318242
2,3,4-trifluoro-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318276
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 122317914

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide (CID 122317877) is 4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide is Cc1cc(N2CCCC2)nc(CNC(=O)c2cc(Br)cs2)n1.
What is the InChIKey of 4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide?
The InChIKey is XEQRFFOMDFUGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4OS/c1-10-6-14(20-4-2-3-5-20)19-13(18-10)8-17-15(21)12-7-11(16)9-22-12/h6-7,9H,2-5,8H2,1H3,(H,17,21).
What are the key properties of 4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide?
4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide has a molecular weight of 381.30 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 122317877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).