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

C24H32FN5O5S — CID 87453209

IUPAC1-[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
SMILESCSN(CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21)C(=O)NC(C)C
InChIInChI=1S/C24H32FN5O5S/c1-14(2)26-23(34)28(36-5)11-10-18-13-27(12-16-6-8-17(25)9-7-16)21(32)19-20(31)22(33)29(15(3)4)24(35)30(18)19/h6-9,14-15,18,31H,10-13H2,1-5H3,(H,26,34)
InChIKeyNQNUFXFJVHCXBR-UHFFFAOYSA-N
MW521.62 g/mol
LogP2.72
Rot. Bonds8

About 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

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 (PubChem CID 87453209) has the molecular formula C24H32FN5O5S and a molecular weight of 521.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID87453209
Molecular FormulaC24H32FN5O5S
Molecular Weight521.62 g/mol
Exact Mass521.21
IUPAC Name1-[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
SMILESCSN(CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21)C(=O)NC(C)C
InChIInChI=1S/C24H32FN5O5S/c1-14(2)26-23(34)28(36-5)11-10-18-13-27(12-16-6-8-17(25)9-7-16)21(32)19-20(31)22(33)29(15(3)4)24(35)30(18)19/h6-9,14-15,18,31H,10-13H2,1-5H3,(H,26,34)
InChIKeyNQNUFXFJVHCXBR-UHFFFAOYSA-N
XLogP2.72
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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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-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692324
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
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
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
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
7-(2-ethylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692300
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685065
N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 95092870
N-butan-2-yl-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 53135645
7-(azepan-1-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692293
methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 54706428

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSN(CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21)C(=O)NC(C)C.
What is the InChIKey of 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?
The InChIKey is NQNUFXFJVHCXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O5S/c1-14(2)26-23(34)28(36-5)11-10-18-13-27(12-16-6-8-17(25)9-7-16)21(32)19-20(31)22(33)29(15(3)4)24(35)30(18)19/h6-9,14-15,18,31H,10-13H2,1-5H3,(H,26,34).
What are the key properties of 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?
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 has a molecular weight of 521.62 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87453209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).