5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one

C12H15BrN4O — CID 66310461

IUPAC5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one
SMILESCc1ncn(Cc2ccn(C(C)C)n2)c(=O)c1Br
InChIInChI=1S/C12H15BrN4O/c1-8(2)17-5-4-10(15-17)6-16-7-14-9(3)11(13)12(16)18/h4-5,7-8H,6H2,1-3H3
InChIKeyGTMQFERAXJAPLM-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.14
Rot. Bonds3

About 5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one

5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one (PubChem CID 66310461) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one
PubChem CID66310461
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one
SMILESCc1ncn(Cc2ccn(C(C)C)n2)c(=O)c1Br
InChIInChI=1S/C12H15BrN4O/c1-8(2)17-5-4-10(15-17)6-16-7-14-9(3)11(13)12(16)18/h4-5,7-8H,6H2,1-3H3
InChIKeyGTMQFERAXJAPLM-UHFFFAOYSA-N
XLogP2.14
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one (CID 66310461) is 5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one is Cc1ncn(Cc2ccn(C(C)C)n2)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one?
The InChIKey is GTMQFERAXJAPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-8(2)17-5-4-10(15-17)6-16-7-14-9(3)11(13)12(16)18/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one has a molecular weight of 311.18 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66310461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).