methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate

C17H16FN3O3 — CID 91375540

IUPACmethyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate
SMILESCC#Cc1c(N)nc(-c2ccc(C)c(OC)c2F)nc1C(=O)OC
InChIInChI=1S/C17H16FN3O3/c1-5-6-11-13(17(22)24-4)20-16(21-15(11)19)10-8-7-9(2)14(23-3)12(10)18/h7-8H,1-4H3,(H2,19,20,21)
InChIKeyPROAYIVXUVPJKY-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.34
Rot. Bonds3

About methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate

methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate (PubChem CID 91375540) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate
PubChem CID91375540
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Namemethyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate
SMILESCC#Cc1c(N)nc(-c2ccc(C)c(OC)c2F)nc1C(=O)OC
InChIInChI=1S/C17H16FN3O3/c1-5-6-11-13(17(22)24-4)20-16(21-15(11)19)10-8-7-9(2)14(23-3)12(10)18/h7-8H,1-4H3,(H2,19,20,21)
InChIKeyPROAYIVXUVPJKY-UHFFFAOYSA-N
XLogP2.34
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate (CID 91375540) is methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate is CC#Cc1c(N)nc(-c2ccc(C)c(OC)c2F)nc1C(=O)OC.
What is the InChIKey of methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate?
The InChIKey is PROAYIVXUVPJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-5-6-11-13(17(22)24-4)20-16(21-15(11)19)10-8-7-9(2)14(23-3)12(10)18/h7-8H,1-4H3,(H2,19,20,21).
What are the key properties of methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate?
methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate has a molecular weight of 329.33 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate is sourced from PubChem (CID 91375540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).