methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C16H15BrFN5O2 — CID 163404796

IUPACmethyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CBr)NC(n2nccn2)=N[C@H]1c1ccc(F)cc1C
InChIInChI=1S/C16H15BrFN5O2/c1-9-7-10(18)3-4-11(9)14-13(15(24)25-2)12(8-17)21-16(22-14)23-19-5-6-20-23/h3-7,14H,8H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyPFWFONCEZRVCMQ-AWEZNQCLSA-N
MW408.23 g/mol
LogP2.10
Rot. Bonds3

About methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 163404796) has the molecular formula C16H15BrFN5O2 and a molecular weight of 408.23 g/mol. Its IUPAC name is methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID163404796
Molecular FormulaC16H15BrFN5O2
Molecular Weight408.23 g/mol
Exact Mass407.04
IUPAC Namemethyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CBr)NC(n2nccn2)=N[C@H]1c1ccc(F)cc1C
InChIInChI=1S/C16H15BrFN5O2/c1-9-7-10(18)3-4-11(9)14-13(15(24)25-2)12(8-17)21-16(22-14)23-19-5-6-20-23/h3-7,14H,8H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyPFWFONCEZRVCMQ-AWEZNQCLSA-N
XLogP2.10
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 52.10
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 methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 163404796) is methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CBr)NC(n2nccn2)=N[C@H]1c1ccc(F)cc1C.
What is the InChIKey of methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is PFWFONCEZRVCMQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15BrFN5O2/c1-9-7-10(18)3-4-11(9)14-13(15(24)25-2)12(8-17)21-16(22-14)23-19-5-6-20-23/h3-7,14H,8H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 408.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(triazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 163404796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).