methyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate

C17H14ClFN4O2 — CID 91507328

IUPACmethyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1C(N)=NC(c2ncccc2F)=NC1c1ccccc1Cl
InChIInChI=1S/C17H14ClFN4O2/c1-25-17(24)12-13(9-5-2-3-6-10(9)18)22-16(23-15(12)20)14-11(19)7-4-8-21-14/h2-8,12-13H,1H3,(H2,20,22,23)
InChIKeyDLTMEXFMZPYPMP-UHFFFAOYSA-N
MW360.78 g/mol
LogP2.52
Rot. Bonds3

About methyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate

methyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 91507328) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is methyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate
PubChem CID91507328
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC Namemethyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1C(N)=NC(c2ncccc2F)=NC1c1ccccc1Cl
InChIInChI=1S/C17H14ClFN4O2/c1-25-17(24)12-13(9-5-2-3-6-10(9)18)22-16(23-15(12)20)14-11(19)7-4-8-21-14/h2-8,12-13H,1H3,(H2,20,22,23)
InChIKeyDLTMEXFMZPYPMP-UHFFFAOYSA-N
XLogP2.52
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate (CID 91507328) is methyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate is COC(=O)C1C(N)=NC(c2ncccc2F)=NC1c1ccccc1Cl.
What is the InChIKey of methyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate?
The InChIKey is DLTMEXFMZPYPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c1-25-17(24)12-13(9-5-2-3-6-10(9)18)22-16(23-15(12)20)14-11(19)7-4-8-21-14/h2-8,12-13H,1H3,(H2,20,22,23).
What are the key properties of methyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate?
methyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 360.78 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 91507328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).