N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide

C17H21N3O3 — CID 121330288

IUPACN-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)NC3CCC4OCOC4C3)c2n1
InChIInChI=1S/C17H21N3O3/c1-10-7-11(2)20-6-5-13(16(20)18-10)17(21)19-12-3-4-14-15(8-12)23-9-22-14/h5-7,12,14-15H,3-4,8-9H2,1-2H3,(H,19,21)
InChIKeyYUYLKLSMZVDHIT-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.97
Rot. Bonds2

About N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide

N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 121330288) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID121330288
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)NC3CCC4OCOC4C3)c2n1
InChIInChI=1S/C17H21N3O3/c1-10-7-11(2)20-6-5-13(16(20)18-10)17(21)19-12-3-4-14-15(8-12)23-9-22-14/h5-7,12,14-15H,3-4,8-9H2,1-2H3,(H,19,21)
InChIKeyYUYLKLSMZVDHIT-UHFFFAOYSA-N
XLogP1.97
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 121330288) is N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is Cc1cc(C)n2ccc(C(=O)NC3CCC4OCOC4C3)c2n1.
What is the InChIKey of N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is YUYLKLSMZVDHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10-7-11(2)20-6-5-13(16(20)18-10)17(21)19-12-3-4-14-15(8-12)23-9-22-14/h5-7,12,14-15H,3-4,8-9H2,1-2H3,(H,19,21).
What are the key properties of N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 121330288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).