4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide

C17H21N3O2S — CID 20913598

IUPAC4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCc2ccc(OC(C)C)cc2)c(C)n1
InChIInChI=1S/C17H21N3O2S/c1-11(2)22-14-7-5-13(6-8-14)9-18-16(21)15-10-19-17(23-4)20-12(15)3/h5-8,10-11H,9H2,1-4H3,(H,18,21)
InChIKeyGZWYOSUKPKBUBT-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.22
Rot. Bonds6

About 4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide

4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 20913598) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID20913598
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCc2ccc(OC(C)C)cc2)c(C)n1
InChIInChI=1S/C17H21N3O2S/c1-11(2)22-14-7-5-13(6-8-14)9-18-16(21)15-10-19-17(23-4)20-12(15)3/h5-8,10-11H,9H2,1-4H3,(H,18,21)
InChIKeyGZWYOSUKPKBUBT-UHFFFAOYSA-N
XLogP3.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrimidine-5-carboxamide
CID 53080175
2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46592887
N-[(4-methylphenyl)methyl]-2-methylsulfanyl-4-propylpyrimidine-5-carboxamide
CID 20913847
4-oxo-N-[(4-propan-2-yloxyphenyl)methyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 134057826
2-ethyl-4-methyl-N-[(4-propoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 53080162
N-[(4-chlorophenyl)methyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 53007174
5-propan-2-yl-N-[(4-propan-2-yloxyphenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 55651429
N-[(4-ethoxyphenyl)methyl]-4-propan-2-yloxybenzamide
CID 53282891
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080240
N-benzyl-2,4-dimethylpyrimidine-5-carboxamide
CID 53007173
2,7-dimethyl-3-(3-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 20943415
4-(2-methylpropoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911075

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide (CID 20913598) is 4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide is CSc1ncc(C(=O)NCc2ccc(OC(C)C)cc2)c(C)n1.
What is the InChIKey of 4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is GZWYOSUKPKBUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11(2)22-14-7-5-13(6-8-14)9-18-16(21)15-10-19-17(23-4)20-12(15)3/h5-8,10-11H,9H2,1-4H3,(H,18,21).
What are the key properties of 4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide?
4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 20913598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).