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

C16H27N3OS — CID 86927368

IUPAC4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)NCCCC(C)C
InChIInChI=1S/C16H27N3OS/c1-10(2)8-7-9-17-15(20)13-12(5)18-14(11(3)4)19-16(13)21-6/h10-11H,7-9H2,1-6H3,(H,17,20)
InChIKeyHDPXCTMPJZFMTM-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.80
Rot. Bonds7

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

4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 86927368) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID86927368
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)NCCCC(C)C
InChIInChI=1S/C16H27N3OS/c1-10(2)8-7-9-17-15(20)13-12(5)18-14(11(3)4)19-16(13)21-6/h10-11H,7-9H2,1-6H3,(H,17,20)
InChIKeyHDPXCTMPJZFMTM-UHFFFAOYSA-N
XLogP3.80
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 86922677
4-methyl-N-[3-(N-methylanilino)propyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78847888
N-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 86878139
4-methyl-6-methylsulfanyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 71982047
2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 104682064
4-methyl-6-methylsulfanyl-N-(2-morpholin-4-ylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide
CID 86929857
N-[[4-(ethylcarbamoyl)phenyl]methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 87001149
4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(propylcarbamoyl)phenyl]pyrimidine-5-carboxamide
CID 78885788
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78847820
N-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 96569982
N-[5-(ethylcarbamoyl)-2-methylphenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78886060
4-methyl-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78852741

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 86927368) is 4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)NCCCC(C)C.
What is the InChIKey of 4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is HDPXCTMPJZFMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-10(2)8-7-9-17-15(20)13-12(5)18-14(11(3)4)19-16(13)21-6/h10-11H,7-9H2,1-6H3,(H,17,20).
What are the key properties of 4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 309.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 86927368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).