N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide

C16H22N6O3 — CID 56751755

IUPACN-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide
SMILESCC(C)Cc1cc(C(=O)N[C@H]2C[C@H]3C(=O)NCC(=O)N3C2)nc(N)n1
InChIInChI=1S/C16H22N6O3/c1-8(2)3-9-4-11(21-16(17)20-9)14(24)19-10-5-12-15(25)18-6-13(23)22(12)7-10/h4,8,10,12H,3,5-7H2,1-2H3,(H,18,25)(H,19,24)(H2,17,20,21)/t10-,12-/m0/s1
InChIKeyBEOJZWRLQWLWIT-JQWIXIFHSA-N
MW346.39 g/mol
LogP-0.91
Rot. Bonds4

About N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide

N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide (PubChem CID 56751755) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide
PubChem CID56751755
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC NameN-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide
SMILESCC(C)Cc1cc(C(=O)N[C@H]2C[C@H]3C(=O)NCC(=O)N3C2)nc(N)n1
InChIInChI=1S/C16H22N6O3/c1-8(2)3-9-4-11(21-16(17)20-9)14(24)19-10-5-12-15(25)18-6-13(23)22(12)7-10/h4,8,10,12H,3,5-7H2,1-2H3,(H,18,25)(H,19,24)(H2,17,20,21)/t10-,12-/m0/s1
InChIKeyBEOJZWRLQWLWIT-JQWIXIFHSA-N
XLogP-0.91
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide with MolForge

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Related Compounds

N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide
CID 50975867
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide
CID 121494874
2-amino-N-[3-(4-methylpiperazin-1-yl)butyl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
CID 131950985
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 56865483
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide
CID 56756015
(2R)-2-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 126425607
2-methyl-6-(2-methylpropyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidine-4-carboxamide
CID 45184903
N-[(3R)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
CID 95715635
2-amino-6-(2-methylpropyl)-N-[(1-piperidin-1-ylcyclopentyl)methyl]pyrimidine-4-carboxamide
CID 131930346
2-amino-6-(2-methylpropyl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-4-carboxamide
CID 95211892
N-(1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)thiophene-2-carboxamide
CID 3870730
[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 70780034

Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide (CID 56751755) is N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide is CC(C)Cc1cc(C(=O)N[C@H]2C[C@H]3C(=O)NCC(=O)N3C2)nc(N)n1.
What is the InChIKey of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide?
The InChIKey is BEOJZWRLQWLWIT-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-8(2)3-9-4-11(21-16(17)20-9)14(24)19-10-5-12-15(25)18-6-13(23)22(12)7-10/h4,8,10,12H,3,5-7H2,1-2H3,(H,18,25)(H,19,24)(H2,17,20,21)/t10-,12-/m0/s1.
What are the key properties of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide?
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide has a molecular weight of 346.39 g/mol, XLogP of -0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 56751755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).