5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one

C11H18ClN3OS — CID 136762586

IUPAC5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
SMILESCCC(CC)(CNc1nc[nH]c(=O)c1Cl)SC
InChIInChI=1S/C11H18ClN3OS/c1-4-11(5-2,17-3)6-13-9-8(12)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16)
InChIKeyGMXQKFLVOVZOOH-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.76
Rot. Bonds6

About 5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136762586) has the molecular formula C11H18ClN3OS and a molecular weight of 275.80 g/mol. Its IUPAC name is 5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
PubChem CID136762586
Molecular FormulaC11H18ClN3OS
Molecular Weight275.80 g/mol
Exact Mass275.09
IUPAC Name5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
SMILESCCC(CC)(CNc1nc[nH]c(=O)c1Cl)SC
InChIInChI=1S/C11H18ClN3OS/c1-4-11(5-2,17-3)6-13-9-8(12)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16)
InChIKeyGMXQKFLVOVZOOH-UHFFFAOYSA-N
XLogP2.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762577
4-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136762588
4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762590
5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762591
5-chloro-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762595
5-chloro-4-[(1-methylsulfanylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136762603
5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762613
5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823715
5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896823
5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136905779
5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136964287
5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
CID 136971569

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one (CID 136762586) is 5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one is CCC(CC)(CNc1nc[nH]c(=O)c1Cl)SC.
What is the InChIKey of 5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is GMXQKFLVOVZOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3OS/c1-4-11(5-2,17-3)6-13-9-8(12)10(16)15-7-14-9/h7H,4-6H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 275.80 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136762586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).