N-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide

C21H17N5O3S — CID 73346614

IUPACN-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide
SMILESCS(=O)(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1
InChIInChI=1S/C21H17N5O3S/c1-30(28,29)17-7-8-19(26-10-9-22-14-26)18(11-17)25-21(27)16-12-23-20(24-13-16)15-5-3-2-4-6-15/h2-14H,1H3,(H,25,27)
InChIKeyCCXZVZZEXQTCSK-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.99
Rot. Bonds5

About N-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide

N-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide (PubChem CID 73346614) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide
PubChem CID73346614
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC NameN-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide
SMILESCS(=O)(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1
InChIInChI=1S/C21H17N5O3S/c1-30(28,29)17-7-8-19(26-10-9-22-14-26)18(11-17)25-21(27)16-12-23-20(24-13-16)15-5-3-2-4-6-15/h2-14H,1H3,(H,25,27)
InChIKeyCCXZVZZEXQTCSK-UHFFFAOYSA-N
XLogP2.99
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide (CID 73346614) is N-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide is CS(=O)(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1.
What is the InChIKey of N-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide?
The InChIKey is CCXZVZZEXQTCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-30(28,29)17-7-8-19(26-10-9-22-14-26)18(11-17)25-21(27)16-12-23-20(24-13-16)15-5-3-2-4-6-15/h2-14H,1H3,(H,25,27).
What are the key properties of N-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide?
N-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-yl-5-methylsulfonylphenyl)-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 73346614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).