4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide

C15H16FN3OS — CID 69322664

IUPAC4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccccc2F)c(C(N)=O)c(C(C)C)n1
InChIInChI=1S/C15H16FN3OS/c1-8(2)12-11(14(17)20)13(19-15(18-12)21-3)9-6-4-5-7-10(9)16/h4-8H,1-3H3,(H2,17,20)
InChIKeyMPHCBXUFSZRHDG-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.23
Rot. Bonds4

About 4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide

4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 69322664) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide
PubChem CID69322664
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccccc2F)c(C(N)=O)c(C(C)C)n1
InChIInChI=1S/C15H16FN3OS/c1-8(2)12-11(14(17)20)13(19-15(18-12)21-3)9-6-4-5-7-10(9)16/h4-8H,1-3H3,(H2,17,20)
InChIKeyMPHCBXUFSZRHDG-UHFFFAOYSA-N
XLogP3.23
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide (CID 69322664) is 4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide is CSc1nc(-c2ccccc2F)c(C(N)=O)c(C(C)C)n1.
What is the InChIKey of 4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is MPHCBXUFSZRHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-8(2)12-11(14(17)20)13(19-15(18-12)21-3)9-6-4-5-7-10(9)16/h4-8H,1-3H3,(H2,17,20).
What are the key properties of 4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide?
4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 69322664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).