2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine

C21H27F3N4O3 — CID 145461940

IUPAC2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine
SMILESCC.CCOc1ccccn1.CN1C(=O)CC(c2cccc(OC(F)(F)F)c2)N=C1N
InChIInChI=1S/C12H12F3N3O2.C7H9NO.C2H6/c1-18-10(19)6-9(17-11(18)16)7-3-2-4-8(5-7)20-12(13,14)15;1-2-9-7-5-3-4-6-8-7;1-2/h2-5,9H,6H2,1H3,(H2,16,17);3-6H,2H2,1H3;1-2H3
InChIKeyCSXVKOPNOKIFHS-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.31
Rot. Bonds4

About 2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine

2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine (PubChem CID 145461940) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine.

Molecular Properties

Compound Name2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine
PubChem CID145461940
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Name2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine
SMILESCC.CCOc1ccccn1.CN1C(=O)CC(c2cccc(OC(F)(F)F)c2)N=C1N
InChIInChI=1S/C12H12F3N3O2.C7H9NO.C2H6/c1-18-10(19)6-9(17-11(18)16)7-3-2-4-8(5-7)20-12(13,14)15;1-2-9-7-5-3-4-6-8-7;1-2/h2-5,9H,6H2,1H3,(H2,16,17);3-6H,2H2,1H3;1-2H3
InChIKeyCSXVKOPNOKIFHS-UHFFFAOYSA-N
XLogP4.31
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

15-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
CID 164613748
15-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
CID 164620389
15-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
CID 164622005
15-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
CID 164624251
9-Ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
CID 164626594
2-amino-4-(4-methoxy-3-(trifluoromethyl)phenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11532248
2-amino-4-(3-fluoro-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11632510
2-Amino-3-methyl-5-pyridin-4-yl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one
CID 15951486
2-Amino-5-[3-(3-methoxyphenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
CID 15951489
(14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one
CID 24745771
(4S)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 44631933
(4R)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 45488105

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine?
The IUPAC name of 2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine (CID 145461940) is 2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine.
What is the SMILES notation for 2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine?
The canonical SMILES for 2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine is CC.CCOc1ccccn1.CN1C(=O)CC(c2cccc(OC(F)(F)F)c2)N=C1N.
What is the InChIKey of 2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine?
The InChIKey is CSXVKOPNOKIFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2.C7H9NO.C2H6/c1-18-10(19)6-9(17-11(18)16)7-3-2-4-8(5-7)20-12(13,14)15;1-2-9-7-5-3-4-6-8-7;1-2/h2-5,9H,6H2,1H3,(H2,16,17);3-6H,2H2,1H3;1-2H3.
What are the key properties of 2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine?
2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine has a molecular weight of 440.47 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine is sourced from PubChem (CID 145461940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).