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

C22H24FN5O3S — CID 54698285

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCc1nc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)cs1
InChIInChI=1S/C22H24FN5O3S/c1-13-25-16(12-32-13)11-27-8-9-28-20(31)18(29)17(26-21(28)22(27,2)3)19(30)24-10-14-4-6-15(23)7-5-14/h4-7,12,29H,8-11H2,1-3H3,(H,24,30)
InChIKeyQMKCUXAENKGIJZ-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.53
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54698285) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyl-1,3-thiazol-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54698285
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCc1nc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)cs1
InChIInChI=1S/C22H24FN5O3S/c1-13-25-16(12-32-13)11-27-8-9-28-20(31)18(29)17(26-21(28)22(27,2)3)19(30)24-10-14-4-6-15(23)7-5-14/h4-7,12,29H,8-11H2,1-3H3,(H,24,30)
InChIKeyQMKCUXAENKGIJZ-UHFFFAOYSA-N
XLogP2.53
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyl-1,3-thiazol-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54698285) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyl-1,3-thiazol-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-[(2-methyl-1,3-thiazol-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is Cc1nc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)cs1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is QMKCUXAENKGIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-13-25-16(12-32-13)11-27-8-9-28-20(31)18(29)17(26-21(28)22(27,2)3)19(30)24-10-14-4-6-15(23)7-5-14/h4-7,12,29H,8-11H2,1-3H3,(H,24,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54698285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).