2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

C23H20FN3O4 — CID 54680884

IUPAC2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESO=C1c2c(O)c(=O)n([C@@H]3C[C@H]3c3ccccc3)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C23H20FN3O4/c24-16-8-6-14(7-9-16)13-25-10-11-26-19(21(25)29)20(28)22(30)27(23(26)31)18-12-17(18)15-4-2-1-3-5-15/h1-9,17-18,28H,10-13H2/t17-,18+/m0/s1
InChIKeyFEFWKUKZYZKLGP-ZWKOTPCHSA-N
MW421.43 g/mol
LogP2.24
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 54680884) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54680884
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESO=C1c2c(O)c(=O)n([C@@H]3C[C@H]3c3ccccc3)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C23H20FN3O4/c24-16-8-6-14(7-9-16)13-25-10-11-26-19(21(25)29)20(28)22(30)27(23(26)31)18-12-17(18)15-4-2-1-3-5-15/h1-9,17-18,28H,10-13H2/t17-,18+/m0/s1
InChIKeyFEFWKUKZYZKLGP-ZWKOTPCHSA-N
XLogP2.24
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 54680884) is 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is O=C1c2c(O)c(=O)n([C@@H]3C[C@H]3c3ccccc3)c(=O)n2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is FEFWKUKZYZKLGP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H20FN3O4/c24-16-8-6-14(7-9-16)13-25-10-11-26-19(21(25)29)20(28)22(30)27(23(26)31)18-12-17(18)15-4-2-1-3-5-15/h1-9,17-18,28H,10-13H2/t17-,18+/m0/s1.
What are the key properties of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 421.43 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 54680884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).