4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

C14H25N3OS — CID 136762585

IUPAC4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCC(CC)(CNc1cc(=O)[nH]c(C(C)C)n1)SC
InChIInChI=1S/C14H25N3OS/c1-6-14(7-2,19-5)9-15-11-8-12(18)17-13(16-11)10(3)4/h8,10H,6-7,9H2,1-5H3,(H2,15,16,17,18)
InChIKeyIRWHOAKMTSCHTI-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.23
Rot. Bonds7

About 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136762585) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136762585
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCC(CC)(CNc1cc(=O)[nH]c(C(C)C)n1)SC
InChIInChI=1S/C14H25N3OS/c1-6-14(7-2,19-5)9-15-11-8-12(18)17-13(16-11)10(3)4/h8,10H,6-7,9H2,1-5H3,(H2,15,16,17,18)
InChIKeyIRWHOAKMTSCHTI-UHFFFAOYSA-N
XLogP3.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842339
2-ethyl-4-(2-ethylhexylamino)-1H-pyrimidin-6-one
CID 136701817
4-(2-ethylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136701819
4-[2-(2-aminoethyl)pentylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136704108
4-[2-(2-aminoethyl)pentylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136704109
2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723617
4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136723619
2-cyclopropyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723620
2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726591
4-[(3-methylsulfanylcyclohexyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136730577
2-cyclopropyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730578
4-[(2-methylsulfanylcyclohexyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136730587

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136762585) is 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is CCC(CC)(CNc1cc(=O)[nH]c(C(C)C)n1)SC.
What is the InChIKey of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is IRWHOAKMTSCHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-6-14(7-2,19-5)9-15-11-8-12(18)17-13(16-11)10(3)4/h8,10H,6-7,9H2,1-5H3,(H2,15,16,17,18).
What are the key properties of 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 283.44 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-2-methylsulfanylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136762585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).