bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C15H13BrFN5O2 — CID 153410199

IUPACbromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCc1cc(F)ccc1C1N=C(n2nccn2)NC=C1C(=O)OCBr
InChIInChI=1S/C15H13BrFN5O2/c1-9-6-10(17)2-3-11(9)13-12(14(23)24-8-16)7-18-15(21-13)22-19-4-5-20-22/h2-7,13H,8H2,1H3,(H,18,21)
InChIKeyBSFIHXYEVHEUSK-UHFFFAOYSA-N
MW394.20 g/mol
LogP2.05
Rot. Bonds3

About bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 153410199) has the molecular formula C15H13BrFN5O2 and a molecular weight of 394.20 g/mol. Its IUPAC name is bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID153410199
Molecular FormulaC15H13BrFN5O2
Molecular Weight394.20 g/mol
Exact Mass393.02
IUPAC Namebromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCc1cc(F)ccc1C1N=C(n2nccn2)NC=C1C(=O)OCBr
InChIInChI=1S/C15H13BrFN5O2/c1-9-6-10(17)2-3-11(9)13-12(14(23)24-8-16)7-18-15(21-13)22-19-4-5-20-22/h2-7,13H,8H2,1H3,(H,18,21)
InChIKeyBSFIHXYEVHEUSK-UHFFFAOYSA-N
XLogP2.05
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 153410199) is bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is Cc1cc(F)ccc1C1N=C(n2nccn2)NC=C1C(=O)OCBr.
What is the InChIKey of bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is BSFIHXYEVHEUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN5O2/c1-9-6-10(17)2-3-11(9)13-12(14(23)24-8-16)7-18-15(21-13)22-19-4-5-20-22/h2-7,13H,8H2,1H3,(H,18,21).
What are the key properties of bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 394.20 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl 4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 153410199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).