N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide

C17H22N4O2S — CID 110124391

IUPACN-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(N2CCC(O)(CN(C)C(=O)c3ccc(C)s3)C2)ncn1
InChIInChI=1S/C17H22N4O2S/c1-12-8-15(19-11-18-12)21-7-6-17(23,10-21)9-20(3)16(22)14-5-4-13(2)24-14/h4-5,8,11,23H,6-7,9-10H2,1-3H3
InChIKeyJHIGHPYZOYEIPX-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.87
Rot. Bonds4

About N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide

N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide (PubChem CID 110124391) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide
PubChem CID110124391
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(N2CCC(O)(CN(C)C(=O)c3ccc(C)s3)C2)ncn1
InChIInChI=1S/C17H22N4O2S/c1-12-8-15(19-11-18-12)21-7-6-17(23,10-21)9-20(3)16(22)14-5-4-13(2)24-14/h4-5,8,11,23H,6-7,9-10H2,1-3H3
InChIKeyJHIGHPYZOYEIPX-UHFFFAOYSA-N
XLogP1.87
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide (CID 110124391) is N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide is Cc1cc(N2CCC(O)(CN(C)C(=O)c3ccc(C)s3)C2)ncn1.
What is the InChIKey of N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide?
The InChIKey is JHIGHPYZOYEIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-8-15(19-11-18-12)21-7-6-17(23,10-21)9-20(3)16(22)14-5-4-13(2)24-14/h4-5,8,11,23H,6-7,9-10H2,1-3H3.
What are the key properties of N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide?
N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 110124391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).