6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C17H16N4OS — CID 3295721

IUPAC6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)C(c2ccccc2)NC(=S)N1
InChIInChI=1S/C17H16N4OS/c1-11-14(16(22)20-13-9-5-6-10-18-13)15(21-17(23)19-11)12-7-3-2-4-8-12/h2-10,15H,1H3,(H,18,20,22)(H2,19,21,23)
InChIKeyXTHVGCCYIBTXEJ-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.51
Rot. Bonds3

About 6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 3295721) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID3295721
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)C(c2ccccc2)NC(=S)N1
InChIInChI=1S/C17H16N4OS/c1-11-14(16(22)20-13-9-5-6-10-18-13)15(21-17(23)19-11)12-7-3-2-4-8-12/h2-10,15H,1H3,(H,18,20,22)(H2,19,21,23)
InChIKeyXTHVGCCYIBTXEJ-UHFFFAOYSA-N
XLogP2.51
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1034010
(4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1192731
4-(4-chlorophenyl)-6-methyl-2-oxo-N-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23935403
(4R)-4-(2,3-dimethoxyphenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6551896
N-(2-chlorophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874516
(4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7290295
6-methyl-N-(3-methylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2853259
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
(4S)-N-(3,4-difluorophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7798466
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
(4S)-N-(5-chloro-2-methylphenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1371471
4-(3-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878358

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 3295721) is 6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2)NC(=S)N1.
What is the InChIKey of 6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is XTHVGCCYIBTXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-11-14(16(22)20-13-9-5-6-10-18-13)15(21-17(23)19-11)12-7-3-2-4-8-12/h2-10,15H,1H3,(H,18,20,22)(H2,19,21,23).
What are the key properties of 6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3295721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).