N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

C21H24FN7O3 — CID 54698287

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCn1nncc1CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIInChI=1S/C21H24FN7O3/c1-21(2)20-25-16(18(31)23-10-13-4-6-14(22)7-5-13)17(30)19(32)29(20)9-8-28(21)12-15-11-24-26-27(15)3/h4-7,11,30H,8-10,12H2,1-3H3,(H,23,31)
InChIKeyAAIJGPZTKOCAPV-UHFFFAOYSA-N
MW441.47 g/mol
LogP0.90
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54698287) has the molecular formula C21H24FN7O3 and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54698287
Molecular FormulaC21H24FN7O3
Molecular Weight441.47 g/mol
Exact Mass441.19
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCn1nncc1CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIInChI=1S/C21H24FN7O3/c1-21(2)20-25-16(18(31)23-10-13-4-6-14(22)7-5-13)17(30)19(32)29(20)9-8-28(21)12-15-11-24-26-27(15)3/h4-7,11,30H,8-10,12H2,1-3H3,(H,23,31)
InChIKeyAAIJGPZTKOCAPV-UHFFFAOYSA-N
XLogP0.90
TPSA118.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54698287) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is Cn1nncc1CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is AAIJGPZTKOCAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O3/c1-21(2)20-25-16(18(31)23-10-13-4-6-14(22)7-5-13)17(30)19(32)29(20)9-8-28(21)12-15-11-24-26-27(15)3/h4-7,11,30H,8-10,12H2,1-3H3,(H,23,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54698287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).