5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one

C15H13BrN4O — CID 66308350

IUPAC5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESCc1ncn(Cc2cnn(-c3ccccc3)c2)c(=O)c1Br
InChIInChI=1S/C15H13BrN4O/c1-11-14(16)15(21)19(10-17-11)8-12-7-18-20(9-12)13-5-3-2-4-6-13/h2-7,9-10H,8H2,1H3
InChIKeyFFSXNCMFRPUVSF-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.55
Rot. Bonds3

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

5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 66308350) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
PubChem CID66308350
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESCc1ncn(Cc2cnn(-c3ccccc3)c2)c(=O)c1Br
InChIInChI=1S/C15H13BrN4O/c1-11-14(16)15(21)19(10-17-11)8-12-7-18-20(9-12)13-5-3-2-4-6-13/h2-7,9-10H,8H2,1H3
InChIKeyFFSXNCMFRPUVSF-UHFFFAOYSA-N
XLogP2.55
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-6-chloro-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 114583577
3-benzyl-5-bromo-6-methylpyrimidin-4-one
CID 66308961
6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 114584007
5-bromo-6-methyl-3-(pyridin-3-ylmethyl)pyrimidin-4-one
CID 66308769
3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 115696938
4-methyl-2-oxo-1-[(1-phenylpyrazol-4-yl)methyl]pyridine-3-carbonitrile
CID 86795241
5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one
CID 66310030
2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309611
5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one
CID 66309812
3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one
CID 100669210
4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide
CID 66310700
1-[1-[(1-phenylpyrazol-4-yl)methyl]pyrrol-2-yl]ethanone
CID 79107228

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one (CID 66308350) is 5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one is Cc1ncn(Cc2cnn(-c3ccccc3)c2)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is FFSXNCMFRPUVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c1-11-14(16)15(21)19(10-17-11)8-12-7-18-20(9-12)13-5-3-2-4-6-13/h2-7,9-10H,8H2,1H3.
What are the key properties of 5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 345.20 g/mol, XLogP of 2.55, 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-phenylpyrazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66308350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).