N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide

C21H19ClN4OS — CID 51129835

IUPACN-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(N2CCSCC2)c(Cl)c1)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C21H19ClN4OS/c22-18-12-17(6-7-19(18)26-8-10-28-11-9-26)25-21(27)16-13-23-20(24-14-16)15-4-2-1-3-5-15/h1-7,12-14H,8-11H2,(H,25,27)
InChIKeyGMPRWHBAGBVJJW-UHFFFAOYSA-N
MW410.93 g/mol
LogP4.60
Rot. Bonds4

About N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide

N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide (PubChem CID 51129835) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide
PubChem CID51129835
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC NameN-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(N2CCSCC2)c(Cl)c1)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C21H19ClN4OS/c22-18-12-17(6-7-19(18)26-8-10-28-11-9-26)25-21(27)16-13-23-20(24-14-16)15-4-2-1-3-5-15/h1-7,12-14H,8-11H2,(H,25,27)
InChIKeyGMPRWHBAGBVJJW-UHFFFAOYSA-N
XLogP4.60
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250257
N-(3-chloro-4-thiomorpholin-4-ylphenyl)-N'-propan-2-yloxamide
CID 91641959
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide
CID 144890778
4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565762
N-(3-fluorophenyl)-2-phenylpyrimidine-5-carboxamide
CID 47779233
N-(3-methylphenyl)-2-phenylpyrimidine-5-carboxamide
CID 3634035
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17050152
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]naphthalene-2-carboxamide
CID 17111820
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109254821
6-[(2-phenylpyrimidine-5-carbonyl)amino]-1H-benzimidazole-2-carboxylic acid
CID 16665944
1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 60612095
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 21169787

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide (CID 51129835) is N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide is O=C(Nc1ccc(N2CCSCC2)c(Cl)c1)c1cnc(-c2ccccc2)nc1.
What is the InChIKey of N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide?
The InChIKey is GMPRWHBAGBVJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c22-18-12-17(6-7-19(18)26-8-10-28-11-9-26)25-21(27)16-13-23-20(24-14-16)15-4-2-1-3-5-15/h1-7,12-14H,8-11H2,(H,25,27).
What are the key properties of N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide?
N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide has a molecular weight of 410.93 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 51129835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).