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

C11H18BrN3OS — CID 136762591

IUPAC5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
SMILESCCC(CC)(CNc1nc[nH]c(=O)c1Br)SC
InChIInChI=1S/C11H18BrN3OS/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)
InChIKeyMQTCZTCPWGZNFR-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.87
Rot. Bonds6

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

5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136762591) has the molecular formula C11H18BrN3OS and a molecular weight of 320.26 g/mol. Its IUPAC name is 5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
PubChem CID136762591
Molecular FormulaC11H18BrN3OS
Molecular Weight320.26 g/mol
Exact Mass319.04
IUPAC Name5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
SMILESCCC(CC)(CNc1nc[nH]c(=O)c1Br)SC
InChIInChI=1S/C11H18BrN3OS/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)
InChIKeyMQTCZTCPWGZNFR-UHFFFAOYSA-N
XLogP2.87
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762581
5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762586
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-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762599
5-bromo-4-[(1-methylsulfanylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136762608
5-bromo-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762619
5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823717
5-bromo-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896826
5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136905777
5-bromo-4-(2-ethylbutylamino)-1H-pyrimidin-6-one
CID 136957274
5-bromo-4-[ethyl(2-ethylbutyl)amino]-1H-pyrimidin-6-one
CID 136957521

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one (CID 136762591) is 5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one is CCC(CC)(CNc1nc[nH]c(=O)c1Br)SC.
What is the InChIKey of 5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is MQTCZTCPWGZNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3OS/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-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 320.26 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136762591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).