3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide

C25H27FN4O4 — CID 142891396

IUPAC3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide
SMILESCC(=O)CNC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1.CCc1cccc(O)c1
InChIInChI=1S/C17H17FN4O3.C8H10O/c1-10-5-12(3-4-13(10)18)8-20-17(25)15-6-14(21-9-22-15)16(24)19-7-11(2)23;1-2-7-4-3-5-8(9)6-7/h3-6,9H,7-8H2,1-2H3,(H,19,24)(H,20,25);3-6,9H,2H2,1H3
InChIKeyVNMANQNOSQOFRL-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.13
Rot. Bonds7

About 3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide

3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide (PubChem CID 142891396) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide
PubChem CID142891396
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide
SMILESCC(=O)CNC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1.CCc1cccc(O)c1
InChIInChI=1S/C17H17FN4O3.C8H10O/c1-10-5-12(3-4-13(10)18)8-20-17(25)15-6-14(21-9-22-15)16(24)19-7-11(2)23;1-2-7-4-3-5-8(9)6-7/h3-6,9H,7-8H2,1-2H3,(H,19,24)(H,20,25);3-6,9H,2H2,1H3
InChIKeyVNMANQNOSQOFRL-UHFFFAOYSA-N
XLogP3.13
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethylbenzene;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide
CID 142891347
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980526
6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-sulfonyl chloride
CID 89292808
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980542
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824245
6-N-[[4-(1-amino-3-methyl-1-oxobutan-2-yl)phenyl]methyl]-4-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 69159965
4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 157090160
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 162338345
N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyrazine-2-carboxamide
CID 24660078
methyl 6-[(3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate
CID 118410954
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 11756359

Frequently Asked Questions

What is the IUPAC name of 3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide?
The IUPAC name of 3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide (CID 142891396) is 3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide is CC(=O)CNC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1.CCc1cccc(O)c1.
What is the InChIKey of 3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide?
The InChIKey is VNMANQNOSQOFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3.C8H10O/c1-10-5-12(3-4-13(10)18)8-20-17(25)15-6-14(21-9-22-15)16(24)19-7-11(2)23;1-2-7-4-3-5-8(9)6-7/h3-6,9H,7-8H2,1-2H3,(H,19,24)(H,20,25);3-6,9H,2H2,1H3.
What are the key properties of 3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide?
3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide has a molecular weight of 466.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylphenol;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 142891396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).