N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide

C12H17F2N3O2S — CID 107483330

IUPACN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(C)nc(C)c1C(=O)N(CCO)CC(F)F
InChIInChI=1S/C12H17F2N3O2S/c1-7-10(11(20-3)16-8(2)15-7)12(19)17(4-5-18)6-9(13)14/h9,18H,4-6H2,1-3H3
InChIKeyTXQPQNDFTPQEQI-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.51
Rot. Bonds6

About N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide

N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 107483330) has the molecular formula C12H17F2N3O2S and a molecular weight of 305.35 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide
PubChem CID107483330
Molecular FormulaC12H17F2N3O2S
Molecular Weight305.35 g/mol
Exact Mass305.10
IUPAC NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(C)nc(C)c1C(=O)N(CCO)CC(F)F
InChIInChI=1S/C12H17F2N3O2S/c1-7-10(11(20-3)16-8(2)15-7)12(19)17(4-5-18)6-9(13)14/h9,18H,4-6H2,1-3H3
InChIKeyTXQPQNDFTPQEQI-UHFFFAOYSA-N
XLogP1.51
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide (CID 107483330) is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide is CSc1nc(C)nc(C)c1C(=O)N(CCO)CC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is TXQPQNDFTPQEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2S/c1-7-10(11(20-3)16-8(2)15-7)12(19)17(4-5-18)6-9(13)14/h9,18H,4-6H2,1-3H3.
What are the key properties of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide?
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 305.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 107483330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).