(3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C17H25N5O2 — CID 50948928

IUPAC(3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCOCC1(CNC(=O)[C@@]23CNC[C@@H]2CN(c2ncccn2)C3)CC1
InChIInChI=1S/C17H25N5O2/c1-24-12-16(3-4-16)9-21-14(23)17-10-18-7-13(17)8-22(11-17)15-19-5-2-6-20-15/h2,5-6,13,18H,3-4,7-12H2,1H3,(H,21,23)/t13-,17-/m1/s1
InChIKeyJQZVQHVQCNYRHB-CXAGYDPISA-N
MW331.42 g/mol
LogP0.05
Rot. Bonds6

About (3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 50948928) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID50948928
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCOCC1(CNC(=O)[C@@]23CNC[C@@H]2CN(c2ncccn2)C3)CC1
InChIInChI=1S/C17H25N5O2/c1-24-12-16(3-4-16)9-21-14(23)17-10-18-7-13(17)8-22(11-17)15-19-5-2-6-20-15/h2,5-6,13,18H,3-4,7-12H2,1H3,(H,21,23)/t13-,17-/m1/s1
InChIKeyJQZVQHVQCNYRHB-CXAGYDPISA-N
XLogP0.05
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 50948928) is (3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is COCC1(CNC(=O)[C@@]23CNC[C@@H]2CN(c2ncccn2)C3)CC1.
What is the InChIKey of (3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is JQZVQHVQCNYRHB-CXAGYDPISA-N. The full InChI is InChI=1S/C17H25N5O2/c1-24-12-16(3-4-16)9-21-14(23)17-10-18-7-13(17)8-22(11-17)15-19-5-2-6-20-15/h2,5-6,13,18H,3-4,7-12H2,1H3,(H,21,23)/t13-,17-/m1/s1.
What are the key properties of (3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-[[1-(methoxymethyl)cyclopropyl]methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 50948928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).