N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide

C23H23FN4O4 — CID 54686288

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCNC2COCc1ccccc1
InChIInChI=1S/C23H23FN4O4/c24-17-8-6-15(7-9-17)12-26-22(30)19-20(29)23(31)28-11-10-25-18(21(28)27-19)14-32-13-16-4-2-1-3-5-16/h1-9,18,25,29H,10-14H2,(H,26,30)
InChIKeyWKJYOJPQSYIDEO-UHFFFAOYSA-N
MW438.46 g/mol
LogP1.88
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54686288) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54686288
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCNC2COCc1ccccc1
InChIInChI=1S/C23H23FN4O4/c24-17-8-6-15(7-9-17)12-26-22(30)19-20(29)23(31)28-11-10-25-18(21(28)27-19)14-32-13-16-4-2-1-3-5-16/h1-9,18,25,29H,10-14H2,(H,26,30)
InChIKeyWKJYOJPQSYIDEO-UHFFFAOYSA-N
XLogP1.88
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54686288) is N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCNC2COCc1ccccc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is WKJYOJPQSYIDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4/c24-17-8-6-15(7-9-17)12-26-22(30)19-20(29)23(31)28-11-10-25-18(21(28)27-19)14-32-13-16-4-2-1-3-5-16/h1-9,18,25,29H,10-14H2,(H,26,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 438.46 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54686288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).