[3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C27H28F6N4O4 — CID 10031250

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CN(Cc3ccccc3)C(=O)[C@H](CN)N2C1=O
InChIInChI=1S/C27H28F6N4O4/c1-2-18-13-36(25(40)41-15-17-8-19(26(28,29)30)10-20(9-17)27(31,32)33)22-14-35(12-16-6-4-3-5-7-16)24(39)21(11-34)37(22)23(18)38/h3-10,18,21-22H,2,11-15,34H2,1H3/t18-,21+,22-/m1/s1
InChIKeyCZHOGSKIUVPSKZ-BVYCBKJFSA-N
MW586.53 g/mol
LogP4.23
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 10031250) has the molecular formula C27H28F6N4O4 and a molecular weight of 586.53 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID10031250
Molecular FormulaC27H28F6N4O4
Molecular Weight586.53 g/mol
Exact Mass586.20
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CN(Cc3ccccc3)C(=O)[C@H](CN)N2C1=O
InChIInChI=1S/C27H28F6N4O4/c1-2-18-13-36(25(40)41-15-17-8-19(26(28,29)30)10-20(9-17)27(31,32)33)22-14-35(12-16-6-4-3-5-7-16)24(39)21(11-34)37(22)23(18)38/h3-10,18,21-22H,2,11-15,34H2,1H3/t18-,21+,22-/m1/s1
InChIKeyCZHOGSKIUVPSKZ-BVYCBKJFSA-N
XLogP4.23
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 10031250) is [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is CC[C@@H]1CN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CN(Cc3ccccc3)C(=O)[C@H](CN)N2C1=O.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is CZHOGSKIUVPSKZ-BVYCBKJFSA-N. The full InChI is InChI=1S/C27H28F6N4O4/c1-2-18-13-36(25(40)41-15-17-8-19(26(28,29)30)10-20(9-17)27(31,32)33)22-14-35(12-16-6-4-3-5-7-16)24(39)21(11-34)37(22)23(18)38/h3-10,18,21-22H,2,11-15,34H2,1H3/t18-,21+,22-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 586.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(aminomethyl)-8-benzyl-3-ethyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 10031250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).