5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one

C10H13BrN4O — CID 137011139

IUPAC5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2=CCNCC2)c1Br
InChIInChI=1S/C10H13BrN4O/c11-8-9(14-6-15-10(8)16)13-5-7-1-3-12-4-2-7/h1,6,12H,2-5H2,(H2,13,14,15,16)
InChIKeyQCNOTZCHIJENRO-UHFFFAOYSA-N
MW285.14 g/mol
LogP0.86
Rot. Bonds3

About 5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one

5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 137011139) has the molecular formula C10H13BrN4O and a molecular weight of 285.14 g/mol. Its IUPAC name is 5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID137011139
Molecular FormulaC10H13BrN4O
Molecular Weight285.14 g/mol
Exact Mass284.03
IUPAC Name5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2=CCNCC2)c1Br
InChIInChI=1S/C10H13BrN4O/c11-8-9(14-6-15-10(8)16)13-5-7-1-3-12-4-2-7/h1,6,12H,2-5H2,(H2,13,14,15,16)
InChIKeyQCNOTZCHIJENRO-UHFFFAOYSA-N
XLogP0.86
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-(piperidin-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136977748
5-bromo-4-(2-pyrrolidin-1-ylethylamino)-1H-pyrimidin-6-one
CID 136956545
5-bromo-4-(2-pyrrolidin-3-ylethylamino)-1H-pyrimidin-6-one
CID 136978124
5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136956821
4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one
CID 137015442
3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazin-2-amine
CID 114694552
4-[(4-amino-2,2-dimethylbutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136857340
5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136975161
5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136976397
5-bromo-4-[(5-methylfuran-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136975409
5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136974331
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-2-amine
CID 114694662

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one (CID 137011139) is 5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2=CCNCC2)c1Br.
What is the InChIKey of 5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is QCNOTZCHIJENRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O/c11-8-9(14-6-15-10(8)16)13-5-7-1-3-12-4-2-7/h1,6,12H,2-5H2,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one?
5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 285.14 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137011139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).