N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide

C16H21N5O3 — CID 56749439

IUPACN-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1nccc(C(=O)N[C@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)n1
InChIInChI=1S/C16H21N5O3/c1-9(2)14-17-5-4-11(19-14)15(23)18-10-6-12-16(24)20(3)8-13(22)21(12)7-10/h4-5,9-10,12H,6-8H2,1-3H3,(H,18,23)/t10-,12-/m0/s1
InChIKeyLRCLBTLOMHEZHT-JQWIXIFHSA-N
MW331.38 g/mol
LogP-0.23
Rot. Bonds3

About N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide

N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 56749439) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID56749439
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC NameN-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1nccc(C(=O)N[C@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)n1
InChIInChI=1S/C16H21N5O3/c1-9(2)14-17-5-4-11(19-14)15(23)18-10-6-12-16(24)20(3)8-13(22)21(12)7-10/h4-5,9-10,12H,6-8H2,1-3H3,(H,18,23)/t10-,12-/m0/s1
InChIKeyLRCLBTLOMHEZHT-JQWIXIFHSA-N
XLogP-0.23
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide (CID 56749439) is N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide is CC(C)c1nccc(C(=O)N[C@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)n1.
What is the InChIKey of N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is LRCLBTLOMHEZHT-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-9(2)14-17-5-4-11(19-14)15(23)18-10-6-12-16(24)20(3)8-13(22)21(12)7-10/h4-5,9-10,12H,6-8H2,1-3H3,(H,18,23)/t10-,12-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 331.38 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 56749439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).