N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

C21H28N4O2S — CID 86878139

IUPACN-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)NCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H28N4O2S/c1-14(2)19-23-15(3)18(21(24-19)28-5)20(27)22-12-11-17(26)25(4)13-16-9-7-6-8-10-16/h6-10,14H,11-13H2,1-5H3,(H,22,27)
InChIKeyADXZYLZQPDIZER-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.41
Rot. Bonds8

About N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 86878139) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID86878139
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)NCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H28N4O2S/c1-14(2)19-23-15(3)18(21(24-19)28-5)20(27)22-12-11-17(26)25(4)13-16-9-7-6-8-10-16/h6-10,14H,11-13H2,1-5H3,(H,22,27)
InChIKeyADXZYLZQPDIZER-UHFFFAOYSA-N
XLogP3.41
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78847888
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78847820
4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(propylcarbamoyl)phenyl]pyrimidine-5-carboxamide
CID 78885788
N-[(2,4-difluorophenyl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78847786
N-benzyl-N-methyl-3-[(3-methyl-2-phenylbutyl)carbamoylamino]propanamide
CID 86879831
4-methyl-6-methylsulfanyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 71982047
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78847834
4-methyl-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78852741
N-[3-[(4-bromophenyl)methyl-methylamino]-3-oxopropyl]benzamide
CID 30877774
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78864064
N,4-dimethyl-N-[2-(3-methylphenoxy)ethyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78847742
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 86858417

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 86878139) is N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)NCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is ADXZYLZQPDIZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-14(2)19-23-15(3)18(21(24-19)28-5)20(27)22-12-11-17(26)25(4)13-16-9-7-6-8-10-16/h6-10,14H,11-13H2,1-5H3,(H,22,27).
What are the key properties of N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 86878139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).