[3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea

C36H39F6N5O5 — CID 142885678

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea
SMILESCCCNC(=O)NC.O=C1CN2C(=O)C(Cc3ccccc3)CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2CN1Cc1ccccc1
InChIInChI=1S/C31H27F6N3O4.C5H12N2O/c32-30(33,34)24-12-22(13-25(14-24)31(35,36)37)19-44-29(43)40-16-23(11-20-7-3-1-4-8-20)28(42)39-18-27(41)38(17-26(39)40)15-21-9-5-2-6-10-21;1-3-4-7-5(8)6-2/h1-10,12-14,23,26H,11,15-19H2;3-4H2,1-2H3,(H2,6,7,8)
InChIKeyULWILNACNXYKIL-UHFFFAOYSA-N
MW735.73 g/mol
LogP6.06
Rot. Bonds8

About [3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea

[3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea (PubChem CID 142885678) has the molecular formula C36H39F6N5O5 and a molecular weight of 735.73 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea
PubChem CID142885678
Molecular FormulaC36H39F6N5O5
Molecular Weight735.73 g/mol
Exact Mass735.29
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea
SMILESCCCNC(=O)NC.O=C1CN2C(=O)C(Cc3ccccc3)CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2CN1Cc1ccccc1
InChIInChI=1S/C31H27F6N3O4.C5H12N2O/c32-30(33,34)24-12-22(13-25(14-24)31(35,36)37)19-44-29(43)40-16-23(11-20-7-3-1-4-8-20)28(42)39-18-27(41)38(17-26(39)40)15-21-9-5-2-6-10-21;1-3-4-7-5(8)6-2/h1-10,12-14,23,26H,11,15-19H2;3-4H2,1-2H3,(H2,6,7,8)
InChIKeyULWILNACNXYKIL-UHFFFAOYSA-N
XLogP6.06
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.73
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea with MolForge

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Related Compounds

[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 160722530
[3,5-bis(trifluoromethyl)phenyl]methyl (9aS)-2-benzyl-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10100750
8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine
CID 142885485
[3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 142885645
[3,5-bis(trifluoromethyl)phenyl]methyl (6S)-3-(3-aminopropanoylamino)-8-benzyl-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 142885566
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10008248
[3,5-bis(trifluoromethyl)phenyl]methyl (6S)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 142885475
2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid
CID 59679075
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678970
[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(3-aminopropanoylamino)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678954
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679010
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methylaziridin-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679088

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea (CID 142885678) is [3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea is CCCNC(=O)NC.O=C1CN2C(=O)C(Cc3ccccc3)CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2CN1Cc1ccccc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea?
The InChIKey is ULWILNACNXYKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N3O4.C5H12N2O/c32-30(33,34)24-12-22(13-25(14-24)31(35,36)37)19-44-29(43)40-16-23(11-20-7-3-1-4-8-20)28(42)39-18-27(41)38(17-26(39)40)15-21-9-5-2-6-10-21;1-3-4-7-5(8)6-2/h1-10,12-14,23,26H,11,15-19H2;3-4H2,1-2H3,(H2,6,7,8).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea?
[3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea has a molecular weight of 735.73 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 3,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;1-methyl-3-propylurea is sourced from PubChem (CID 142885678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).