(3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C14H21N5O3 — CID 74234445

IUPAC(3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(c3ccnc(N)n3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C14H21N5O3/c1-22-5-4-18-6-10-7-19(9-14(10,8-18)12(20)21)11-2-3-16-13(15)17-11/h2-3,10H,4-9H2,1H3,(H,20,21)(H2,15,16,17)/t10-,14-/m1/s1
InChIKeyWCGZQZLDMBNQFY-QMTHXVAHSA-N
MW307.35 g/mol
LogP-0.47
Rot. Bonds5

About (3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 74234445) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID74234445
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name(3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(c3ccnc(N)n3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C14H21N5O3/c1-22-5-4-18-6-10-7-19(9-14(10,8-18)12(20)21)11-2-3-16-13(15)17-11/h2-3,10H,4-9H2,1H3,(H,20,21)(H2,15,16,17)/t10-,14-/m1/s1
InChIKeyWCGZQZLDMBNQFY-QMTHXVAHSA-N
XLogP-0.47
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR*,6aR*)-2-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72852007
(3aR*,6aR*)-2-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-5-(3-methoxypropyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72862590
(3aR,6aS)-5-(2-methoxyethyl)-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507505
4-(Methoxymethyl)-1-(pyrimidin-2-YL)pyrrolidine-3-carboxylic acid
CID 110203474
(3aR*,6aR*)-2-(2-methoxyethyl)-5-[4-(methylamino)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72837799
(3aS*,6aS*)-2-(2-amino-4-pyrimidinyl)-5-(cyclobutylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72870427
(3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[4-(ethylamino)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72913079
(3aS*,6aS*)-2-(ethylsulfonyl)-5-[4-(methylamino)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72928578
methyl (3S,4S)-3,4-dimethyl-1-(pyrimidin-4-ylcarbamoyl)pyrrolidine-3-carboxylate
CID 122139938
(3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 164629679
(3aR*,6aR*)-2-allyl-5-[5-fluoro-4-(methylamino)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72864778
(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063791

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 74234445) is (3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COCCN1C[C@@H]2CN(c3ccnc(N)n3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is WCGZQZLDMBNQFY-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-22-5-4-18-6-10-7-19(9-14(10,8-18)12(20)21)11-2-3-16-13(15)17-11/h2-3,10H,4-9H2,1H3,(H,20,21)(H2,15,16,17)/t10-,14-/m1/s1.
What are the key properties of (3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2-aminopyrimidin-4-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 74234445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).