2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide

C15H14N6OS — CID 59199892

IUPAC2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1
InChIInChI=1S/C15H14N6OS/c1-23-15-17-9-12(13(16)22)14(20-15)19-10-4-2-5-11(8-10)21-7-3-6-18-21/h2-9H,1H3,(H2,16,22)(H,17,19,20)
InChIKeyZXVULXKKLMXAPG-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.23
Rot. Bonds5

About 2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide

2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 59199892) has the molecular formula C15H14N6OS and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID59199892
Molecular FormulaC15H14N6OS
Molecular Weight326.39 g/mol
Exact Mass326.09
IUPAC Name2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1
InChIInChI=1S/C15H14N6OS/c1-23-15-17-9-12(13(16)22)14(20-15)19-10-4-2-5-11(8-10)21-7-3-6-18-21/h2-9H,1H3,(H2,16,22)(H,17,19,20)
InChIKeyZXVULXKKLMXAPG-UHFFFAOYSA-N
XLogP2.23
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide (CID 59199892) is 2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide is CSc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1.
What is the InChIKey of 2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is ZXVULXKKLMXAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS/c1-23-15-17-9-12(13(16)22)14(20-15)19-10-4-2-5-11(8-10)21-7-3-6-18-21/h2-9H,1H3,(H2,16,22)(H,17,19,20).
What are the key properties of 2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 326.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59199892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).