N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide

C15H18N6OS — CID 175649144

IUPACN-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide
SMILESCSc1nccc(N2CCC(NC(=O)c3ccncn3)CC2)n1
InChIInChI=1S/C15H18N6OS/c1-23-15-17-7-3-13(20-15)21-8-4-11(5-9-21)19-14(22)12-2-6-16-10-18-12/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,19,22)
InChIKeyLMGBZKRARRRHGW-UHFFFAOYSA-N
MW330.42 g/mol
LogP1.39
Rot. Bonds4

About N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide

N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide (PubChem CID 175649144) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide
PubChem CID175649144
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC NameN-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide
SMILESCSc1nccc(N2CCC(NC(=O)c3ccncn3)CC2)n1
InChIInChI=1S/C15H18N6OS/c1-23-15-17-7-3-13(20-15)21-8-4-11(5-9-21)19-14(22)12-2-6-16-10-18-12/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,19,22)
InChIKeyLMGBZKRARRRHGW-UHFFFAOYSA-N
XLogP1.39
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide (CID 175649144) is N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide is CSc1nccc(N2CCC(NC(=O)c3ccncn3)CC2)n1.
What is the InChIKey of N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide?
The InChIKey is LMGBZKRARRRHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-23-15-17-7-3-13(20-15)21-8-4-11(5-9-21)19-14(22)12-2-6-16-10-18-12/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,19,22).
What are the key properties of N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide?
N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide has a molecular weight of 330.42 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 175649144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).