methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C18H20FN5O3 — CID 42939879

IUPACmethyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(-n3cncn3)c(F)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C18H20FN5O3/c1-4-7-23-11(2)15(17(25)27-3)16(22-18(23)26)12-5-6-14(13(19)8-12)24-10-20-9-21-24/h5-6,8-10,16H,4,7H2,1-3H3,(H,22,26)
InChIKeySSDXOGOVSJHWNJ-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.33
Rot. Bonds5

About methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42939879) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42939879
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Namemethyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(-n3cncn3)c(F)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C18H20FN5O3/c1-4-7-23-11(2)15(17(25)27-3)16(22-18(23)26)12-5-6-14(13(19)8-12)24-10-20-9-21-24/h5-6,8-10,16H,4,7H2,1-3H3,(H,22,26)
InChIKeySSDXOGOVSJHWNJ-UHFFFAOYSA-N
XLogP2.33
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42939879) is methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2ccc(-n3cncn3)c(F)c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is SSDXOGOVSJHWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3/c1-4-7-23-11(2)15(17(25)27-3)16(22-18(23)26)12-5-6-14(13(19)8-12)24-10-20-9-21-24/h5-6,8-10,16H,4,7H2,1-3H3,(H,22,26).
What are the key properties of methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 373.39 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42939879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).