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

C19H22FN3O5 — CID 54692324

IUPAC2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCC(C)n1c(=O)c(O)c2n(c1=O)C(CCO)CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C19H22FN3O5/c1-11(2)22-18(27)16(25)15-17(26)21(9-12-3-5-13(20)6-4-12)10-14(7-8-24)23(15)19(22)28/h3-6,11,14,24-25H,7-10H2,1-2H3
InChIKeyBBSAFKDBOYJYGQ-UHFFFAOYSA-N
MW391.40 g/mol
LogP1.02
Rot. Bonds5

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

2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 54692324) has the molecular formula C19H22FN3O5 and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54692324
Molecular FormulaC19H22FN3O5
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Name2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCC(C)n1c(=O)c(O)c2n(c1=O)C(CCO)CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C19H22FN3O5/c1-11(2)22-18(27)16(25)15-17(26)21(9-12-3-5-13(20)6-4-12)10-14(7-8-24)23(15)19(22)28/h3-6,11,14,24-25H,7-10H2,1-2H3
InChIKeyBBSAFKDBOYJYGQ-UHFFFAOYSA-N
XLogP1.02
TPSA104.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-fluorophenyl)methyl]-9-hydroxy-4-[2-[methoxy(methyl)amino]ethyl]-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692278
2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(phenylmethoxymethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692320
1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methylsulfanyl-3-propan-2-ylurea
CID 87453209
2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid
CID 68963787
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685065
2-[(2R)-1-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51622986
N-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134568014
4-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45177405
2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-methylpropoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54685052
7-(azepan-1-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692293
7-(3,4-dihydro-2H-thiochromen-4-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54680889
7-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-2-[(4-fluorophenyl)methyl]-8,9-dihydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 54685536

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 54692324) is 2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is CC(C)n1c(=O)c(O)c2n(c1=O)C(CCO)CN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is BBSAFKDBOYJYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5/c1-11(2)22-18(27)16(25)15-17(26)21(9-12-3-5-13(20)6-4-12)10-14(7-8-24)23(15)19(22)28/h3-6,11,14,24-25H,7-10H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 391.40 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 54692324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).