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

C19H22FN5O3 — CID 42939752

IUPACmethyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2ccc(-n3cncn3)c(F)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C19H22FN5O3/c1-4-5-8-24-12(2)16(18(26)28-3)17(23-19(24)27)13-6-7-15(14(20)9-13)25-11-21-10-22-25/h6-7,9-11,17H,4-5,8H2,1-3H3,(H,23,27)
InChIKeyKWCCMPPOQLDUBM-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.72
Rot. Bonds6

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

methyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42939752) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is methyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42939752
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Namemethyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2ccc(-n3cncn3)c(F)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C19H22FN5O3/c1-4-5-8-24-12(2)16(18(26)28-3)17(23-19(24)27)13-6-7-15(14(20)9-13)25-11-21-10-22-25/h6-7,9-11,17H,4-5,8H2,1-3H3,(H,23,27)
InChIKeyKWCCMPPOQLDUBM-UHFFFAOYSA-N
XLogP2.72
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42939752) is methyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2ccc(-n3cncn3)c(F)c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KWCCMPPOQLDUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-4-5-8-24-12(2)16(18(26)28-3)17(23-19(24)27)13-6-7-15(14(20)9-13)25-11-21-10-22-25/h6-7,9-11,17H,4-5,8H2,1-3H3,(H,23,27).
What are the key properties of methyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42939752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).