4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

C21H28N4O2S — CID 78861814

IUPAC4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(N2CCOCC2)cc1C
InChIInChI=1S/C21H28N4O2S/c1-13(2)19-22-15(4)18(21(24-19)28-5)20(26)23-17-7-6-16(12-14(17)3)25-8-10-27-11-9-25/h6-7,12-13H,8-11H2,1-5H3,(H,23,26)
InChIKeyWFFBFLNGTZDPRZ-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.03
Rot. Bonds5

About 4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 78861814) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID78861814
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(N2CCOCC2)cc1C
InChIInChI=1S/C21H28N4O2S/c1-13(2)19-22-15(4)18(21(24-19)28-5)20(26)23-17-7-6-16(12-14(17)3)25-8-10-27-11-9-25/h6-7,12-13H,8-11H2,1-5H3,(H,23,26)
InChIKeyWFFBFLNGTZDPRZ-UHFFFAOYSA-N
XLogP4.03
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 78861814) is 4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(N2CCOCC2)cc1C.
What is the InChIKey of 4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is WFFBFLNGTZDPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-13(2)19-22-15(4)18(21(24-19)28-5)20(26)23-17-7-6-16(12-14(17)3)25-8-10-27-11-9-25/h6-7,12-13H,8-11H2,1-5H3,(H,23,26).
What are the key properties of 4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 78861814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).