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

C17H23N7O — CID 50958905

IUPAC(3aR,6aR)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCc1cnc(CN(C)C(=O)[C@@]23CNC[C@@H]2CN(c2ncccn2)C3)[nH]1
InChIInChI=1S/C17H23N7O/c1-12-6-21-14(22-12)9-23(2)15(25)17-10-18-7-13(17)8-24(11-17)16-19-4-3-5-20-16/h3-6,13,18H,7-11H2,1-2H3,(H,21,22)/t13-,17-/m1/s1
InChIKeyYGRMPTXCFKNTTQ-CXAGYDPISA-N
MW341.42 g/mol
LogP0.19
Rot. Bonds4

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

(3aR,6aR)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 50958905) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is (3aR,6aR)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)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-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID50958905
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name(3aR,6aR)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCc1cnc(CN(C)C(=O)[C@@]23CNC[C@@H]2CN(c2ncccn2)C3)[nH]1
InChIInChI=1S/C17H23N7O/c1-12-6-21-14(22-12)9-23(2)15(25)17-10-18-7-13(17)8-24(11-17)16-19-4-3-5-20-16/h3-6,13,18H,7-11H2,1-2H3,(H,21,22)/t13-,17-/m1/s1
InChIKeyYGRMPTXCFKNTTQ-CXAGYDPISA-N
XLogP0.19
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cis-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide
CID 56722828
1-ethyl-4-[(2'-ethyl-5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)methyl]pyrrolidin-2-one
CID 56866268
(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one
CID 117617353
[(3aR,6aS)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
CID 155455024
ethane;N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-1-propanoylpyrrolidine-3-carboxamide
CID 178667996
(3aS*,6aS*)-2-(1H-imidazol-2-ylcarbonyl)-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 50956837
(3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50957183
cis-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide
CID 50965848
(3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50968939
(3aR*,6aR*)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide
CID 50972948
(3aR*,6aR*)-2-methyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide
CID 72837801
(4S)-1-ethyl-4-[[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]methyl]pyrrolidin-2-one
CID 95524968

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)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-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 50958905) is (3aR,6aR)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)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-methyl-N-[(5-methyl-1H-imidazol-2-yl)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-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is Cc1cnc(CN(C)C(=O)[C@@]23CNC[C@@H]2CN(c2ncccn2)C3)[nH]1.
What is the InChIKey of (3aR,6aR)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is YGRMPTXCFKNTTQ-CXAGYDPISA-N. The full InChI is InChI=1S/C17H23N7O/c1-12-6-21-14(22-12)9-23(2)15(25)17-10-18-7-13(17)8-24(11-17)16-19-4-3-5-20-16/h3-6,13,18H,7-11H2,1-2H3,(H,21,22)/t13-,17-/m1/s1.
What are the key properties of (3aR,6aR)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 50958905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).