N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C16H27N3O2S — CID 137296546

IUPACN-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NC(C)CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C16H27N3O2S/c1-10(2)6-7-11(3)17-14(20)9-8-13-12(4)18-16(22-5)19-15(13)21/h10-11H,6-9H2,1-5H3,(H,17,20)(H,18,19,21)
InChIKeyPTMAVCGRTDYSGO-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.67
Rot. Bonds8

About N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 137296546) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID137296546
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC NameN-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NC(C)CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C16H27N3O2S/c1-10(2)6-7-11(3)17-14(20)9-8-13-12(4)18-16(22-5)19-15(13)21/h10-11H,6-9H2,1-5H3,(H,17,20)(H,18,19,21)
InChIKeyPTMAVCGRTDYSGO-UHFFFAOYSA-N
XLogP2.67
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 137296546) is N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)NC(C)CCC(C)C)c(=O)[nH]1.
What is the InChIKey of N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is PTMAVCGRTDYSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-10(2)6-7-11(3)17-14(20)9-8-13-12(4)18-16(22-5)19-15(13)21/h10-11H,6-9H2,1-5H3,(H,17,20)(H,18,19,21).
What are the key properties of N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 325.48 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 137296546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).