(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C18H30N6O — CID 97460261

IUPAC(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCC(C)N1[C@@H](C(=O)NCCN(C)C)C[C@H]2CN(c3ncccn3)C[C@H]21
InChIInChI=1S/C18H30N6O/c1-13(2)24-15(17(25)19-8-9-22(3)4)10-14-11-23(12-16(14)24)18-20-6-5-7-21-18/h5-7,13-16H,8-12H2,1-4H3,(H,19,25)/t14-,15+,16+/m0/s1
InChIKeyYHPZJAVDVLJLNK-ARFHVFGLSA-N
MW346.48 g/mol
LogP0.44
Rot. Bonds6

About (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97460261) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97460261
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCC(C)N1[C@@H](C(=O)NCCN(C)C)C[C@H]2CN(c3ncccn3)C[C@H]21
InChIInChI=1S/C18H30N6O/c1-13(2)24-15(17(25)19-8-9-22(3)4)10-14-11-23(12-16(14)24)18-20-6-5-7-21-18/h5-7,13-16H,8-12H2,1-4H3,(H,19,25)/t14-,15+,16+/m0/s1
InChIKeyYHPZJAVDVLJLNK-ARFHVFGLSA-N
XLogP0.44
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide with MolForge

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Related Compounds

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CID 11516136
cis-((3R,4R)-3,4-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565582
cis-((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
CID 44565583
cis-((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)(pyrrolidin-1-yl)methanone
CID 44565889
cis-((R)-3-fluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565890
cis-((S)-3-fluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565891
cis-((3S,4R)-3,4-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565892
trans-(3,3-difluoropyrrolidin-1-yl)((2S,4R)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565611
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-ium-2-yl]methanone
CID 72199837
(2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide
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Urea, N-[(1S)-1-[[(3aS,6aR)-6-cyclobutyl-4-(cyclopropylcarbonyl)hexahydro-5-oxopyrrolo[3,2-b]pyrrol-1(2H)-yl]carbonyl]-2-methylpropyl]-N'-[(1S)-2-methyl-1-[[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl]propyl]-
CID 506168
1-[(1S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxo-spiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-carbonyl]-2-methyl-propyl]-3-[(1S)-2-methyl-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)propyl]urea
CID 513156

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97460261) is (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CC(C)N1[C@@H](C(=O)NCCN(C)C)C[C@H]2CN(c3ncccn3)C[C@H]21.
What is the InChIKey of (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is YHPZJAVDVLJLNK-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H30N6O/c1-13(2)24-15(17(25)19-8-9-22(3)4)10-14-11-23(12-16(14)24)18-20-6-5-7-21-18/h5-7,13-16H,8-12H2,1-4H3,(H,19,25)/t14-,15+,16+/m0/s1.
What are the key properties of (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 346.48 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97460261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).