(4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

C24H25N3O4 — CID 129096699

IUPAC(4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)n2c(c(O)c(=O)n(C)c2=O)C1=O
InChIInChI=1S/C24H25N3O4/c1-15(2)26-14-18(27-20(22(26)29)21(28)23(30)25(3)24(27)31)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18-19,28H,14H2,1-3H3/t18-/m1/s1
InChIKeyKWMNRSXOAAMEPN-GOSISDBHSA-N
MW419.48 g/mol
LogP2.49
Rot. Bonds4

About (4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

(4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 129096699) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name(4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID129096699
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)n2c(c(O)c(=O)n(C)c2=O)C1=O
InChIInChI=1S/C24H25N3O4/c1-15(2)26-14-18(27-20(22(26)29)21(28)23(30)25(3)24(27)31)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18-19,28H,14H2,1-3H3/t18-/m1/s1
InChIKeyKWMNRSXOAAMEPN-GOSISDBHSA-N
XLogP2.49
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzhydryl-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 77298139
(5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one
CID 140875568
(2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile
CID 129079872
1-benzyl-3-hydroxy-7-phenyl-5-propan-2-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-2,4-dione
CID 126689625
4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 156512408
4-hydroxy-8-[(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;methane
CID 160650524
(3S,6S)-6-[[(8S)-8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 145153805
5-hydroxy-1,3,8-trimethyl-6-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 54679227
methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate
CID 129095959
(2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide
CID 152980646
8-benzhydryl-3,4-dihydroxy-6-(1,1,1-trifluoropropan-2-yl)-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one
CID 146190353
4-(1-phenylethyl)-1-propan-2-ylimidazolidin-2-one
CID 176750424

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of (4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 129096699) is (4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.
What is the SMILES notation for (4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for (4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is CC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)n2c(c(O)c(=O)n(C)c2=O)C1=O.
What is the InChIKey of (4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is KWMNRSXOAAMEPN-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-15(2)26-14-18(27-20(22(26)29)21(28)23(30)25(3)24(27)31)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18-19,28H,14H2,1-3H3/t18-/m1/s1.
What are the key properties of (4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
(4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 419.48 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 129096699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).