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-methyl-3-propan-2-ylurea

C24H32FN5O5 — CID 54692318

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-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21
InChIInChI=1S/C24H32FN5O5/c1-14(2)26-23(34)27(5)11-10-18-13-28(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)
InChIKeyZZEPFIGAYGNMAM-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.07
Rot. Bonds7

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-methyl-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-methyl-3-propan-2-ylurea (PubChem CID 54692318) has the molecular formula C24H32FN5O5 and a molecular weight of 489.55 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-methyl-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-methyl-3-propan-2-ylurea
PubChem CID54692318
Molecular FormulaC24H32FN5O5
Molecular Weight489.55 g/mol
Exact Mass489.24
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-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21
InChIInChI=1S/C24H32FN5O5/c1-14(2)26-23(34)27(5)11-10-18-13-28(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)
InChIKeyZZEPFIGAYGNMAM-UHFFFAOYSA-N
XLogP2.07
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methyl-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-methyl-3-propan-2-ylurea (CID 54692318) 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-methyl-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-methyl-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-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21.
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-methyl-3-propan-2-ylurea?
The InChIKey is ZZEPFIGAYGNMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O5/c1-14(2)26-23(34)27(5)11-10-18-13-28(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-methyl-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-methyl-3-propan-2-ylurea has a molecular weight of 489.55 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-methyl-3-propan-2-ylurea is sourced from PubChem (CID 54692318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).