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

C17H15BrN4OS — CID 3528472

IUPAC4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)C(c2ccc(Br)cc2)NC(=S)N1
InChIInChI=1S/C17H15BrN4OS/c1-10-14(16(23)21-13-4-2-3-9-19-13)15(22-17(24)20-10)11-5-7-12(18)8-6-11/h2-9,15H,1H3,(H,19,21,23)(H2,20,22,24)
InChIKeySZQCSFKQOCYCRP-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.28
Rot. Bonds3

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

4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 3528472) has the molecular formula C17H15BrN4OS and a molecular weight of 403.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID3528472
Molecular FormulaC17H15BrN4OS
Molecular Weight403.31 g/mol
Exact Mass402.01
IUPAC Name4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)C(c2ccc(Br)cc2)NC(=S)N1
InChIInChI=1S/C17H15BrN4OS/c1-10-14(16(23)21-13-4-2-3-9-19-13)15(22-17(24)20-10)11-5-7-12(18)8-6-11/h2-9,15H,1H3,(H,19,21,23)(H2,20,22,24)
InChIKeySZQCSFKQOCYCRP-UHFFFAOYSA-N
XLogP3.28
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 3528472) is 4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccn2)C(c2ccc(Br)cc2)NC(=S)N1.
What is the InChIKey of 4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is SZQCSFKQOCYCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4OS/c1-10-14(16(23)21-13-4-2-3-9-19-13)15(22-17(24)20-10)11-5-7-12(18)8-6-11/h2-9,15H,1H3,(H,19,21,23)(H2,20,22,24).
What are the key properties of 4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 403.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3528472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).