4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one

C13H21BrN4O — CID 136978639

IUPAC4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one
SMILESCCCN(c1nc[nH]c(=O)c1Br)C1CCC(N)CC1
InChIInChI=1S/C13H21BrN4O/c1-2-7-18(10-5-3-9(15)4-6-10)12-11(14)13(19)17-8-16-12/h8-10H,2-7,15H2,1H3,(H,16,17,19)
InChIKeyLRYJCZPKSBRNAX-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.02
Rot. Bonds4

About 4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one

4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136978639) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136978639
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one
SMILESCCCN(c1nc[nH]c(=O)c1Br)C1CCC(N)CC1
InChIInChI=1S/C13H21BrN4O/c1-2-7-18(10-5-3-9(15)4-6-10)12-11(14)13(19)17-8-16-12/h8-10H,2-7,15H2,1H3,(H,16,17,19)
InChIKeyLRYJCZPKSBRNAX-UHFFFAOYSA-N
XLogP2.02
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-6-[(4,4-difluorocyclohexyl)amino]-2,3-dimethylpyrimidin-4-one
CID 177234056
5-Bromo-3-[3-(cyclohexylamino)propyl]pyrimidin-4-one
CID 66308105
5-Bromo-3-[3-(cyclohexylamino)propyl]-6-methylpyrimidin-4-one
CID 66308151
5-Bromo-3-[2-(cyclohexylamino)ethyl]-6-methylpyrimidin-4-one
CID 66309844
4-(5-aminopentylamino)-5-bromo-1H-pyrimidin-6-one
CID 136689849
5-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731504
4-(6-aminohexylamino)-5-bromo-1H-pyrimidin-6-one
CID 136755775
5-bromo-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778295
5-bromo-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780969
5-bromo-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780976
5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781010
5-bromo-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781020

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one (CID 136978639) is 4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one is CCCN(c1nc[nH]c(=O)c1Br)C1CCC(N)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is LRYJCZPKSBRNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-2-7-18(10-5-3-9(15)4-6-10)12-11(14)13(19)17-8-16-12/h8-10H,2-7,15H2,1H3,(H,16,17,19).
What are the key properties of 4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one?
4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 329.24 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)-propylamino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136978639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).