N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide

C17H19N3O3S — CID 142592639

IUPACN-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(SC)ncc2C(=O)NC2CC2)cc1OC
InChIInChI=1S/C17H19N3O3S/c1-22-13-7-4-10(8-14(13)23-2)15-12(9-18-17(20-15)24-3)16(21)19-11-5-6-11/h4,7-9,11H,5-6H2,1-3H3,(H,19,21)
InChIKeyWTPSHFFDEQPPNS-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.77
Rot. Bonds6

About N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide

N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 142592639) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID142592639
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(SC)ncc2C(=O)NC2CC2)cc1OC
InChIInChI=1S/C17H19N3O3S/c1-22-13-7-4-10(8-14(13)23-2)15-12(9-18-17(20-15)24-3)16(21)19-11-5-6-11/h4,7-9,11H,5-6H2,1-3H3,(H,19,21)
InChIKeyWTPSHFFDEQPPNS-UHFFFAOYSA-N
XLogP2.77
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide (CID 142592639) is N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide is COc1ccc(-c2nc(SC)ncc2C(=O)NC2CC2)cc1OC.
What is the InChIKey of N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is WTPSHFFDEQPPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-22-13-7-4-10(8-14(13)23-2)15-12(9-18-17(20-15)24-3)16(21)19-11-5-6-11/h4,7-9,11H,5-6H2,1-3H3,(H,19,21).
What are the key properties of N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 142592639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).