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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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).