4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one

C9H11BrN6O — CID 136989444

IUPAC4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one
SMILESCn1ncc(CNc2nc[nH]c(=O)c2Br)c1N
InChIInChI=1S/C9H11BrN6O/c1-16-7(11)5(3-15-16)2-12-8-6(10)9(17)14-4-13-8/h3-4H,2,11H2,1H3,(H2,12,13,14,17)
InChIKeyKIWLYKIGSDMVDU-UHFFFAOYSA-N
MW299.13 g/mol
LogP0.46
Rot. Bonds3

About 4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one

4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136989444) has the molecular formula C9H11BrN6O and a molecular weight of 299.13 g/mol. Its IUPAC name is 4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136989444
Molecular FormulaC9H11BrN6O
Molecular Weight299.13 g/mol
Exact Mass298.02
IUPAC Name4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one
SMILESCn1ncc(CNc2nc[nH]c(=O)c2Br)c1N
InChIInChI=1S/C9H11BrN6O/c1-16-7(11)5(3-15-16)2-12-8-6(10)9(17)14-4-13-8/h3-4H,2,11H2,1H3,(H2,12,13,14,17)
InChIKeyKIWLYKIGSDMVDU-UHFFFAOYSA-N
XLogP0.46
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136974331
5-bromo-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136976397
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methylpyridin-2-amine
CID 79523703
5-bromo-4-[2-(4-methylpyrazol-1-yl)ethylamino]-1H-pyrimidin-6-one
CID 136786660
4-(2-aminopropylamino)-5-bromo-1H-pyrimidin-6-one
CID 136978155
5-bromo-4-[(5-bromo-2-fluorophenyl)methylamino]-1H-pyrimidin-6-one
CID 136974694
4-[(3-aminophenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979440
4-[(4-amino-2,2-dimethylbutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136857340
4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979406
5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136975161
5-bromo-4-[(5-methylfuran-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136975409
4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one
CID 136973374

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one (CID 136989444) is 4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one is Cn1ncc(CNc2nc[nH]c(=O)c2Br)c1N.
What is the InChIKey of 4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is KIWLYKIGSDMVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN6O/c1-16-7(11)5(3-15-16)2-12-8-6(10)9(17)14-4-13-8/h3-4H,2,11H2,1H3,(H2,12,13,14,17).
What are the key properties of 4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one?
4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 299.13 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136989444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).