5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one

C13H21BrN4O — CID 136781010

IUPAC5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCCCCN(CC1CCCN1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C13H21BrN4O/c1-2-3-7-18(8-10-5-4-6-15-10)12-11(14)13(19)17-9-16-12/h9-10,15H,2-8H2,1H3,(H,16,17,19)
InChIKeyAPVAWDGOKCMSOM-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.89
Rot. Bonds6

About 5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136781010) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
PubChem CID136781010
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCCCCN(CC1CCCN1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C13H21BrN4O/c1-2-3-7-18(8-10-5-4-6-15-10)12-11(14)13(19)17-9-16-12/h9-10,15H,2-8H2,1H3,(H,16,17,19)
InChIKeyAPVAWDGOKCMSOM-UHFFFAOYSA-N
XLogP1.89
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Bromo-6-methyl-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
CID 66308120
5-Bromo-6-methyl-3-(3-pyrrolidin-2-ylpropyl)pyrimidin-4-one
CID 66309176
5-Bromo-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
CID 66309552
5-Bromo-3-[2-(cyclopentylamino)ethyl]-6-methylpyrimidin-4-one
CID 66310267
5-bromo-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
CID 102819828
5-bromo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
CID 102819829
5-bromo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
CID 102819830
5-bromo-6-methyl-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
CID 102819831
5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136672453
4-(3-amino-4-methylpyrrolidin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136677206
5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726436
5-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731504

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (CID 136781010) is 5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is CCCCN(CC1CCCN1)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is APVAWDGOKCMSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-2-3-7-18(8-10-5-4-6-15-10)12-11(14)13(19)17-9-16-12/h9-10,15H,2-8H2,1H3,(H,16,17,19).
What are the key properties of 5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 329.24 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136781010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).