(3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H29N5O3 — CID 72910753

IUPAC(3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCNc1ncc(CN2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C19H29N5O3/c1-2-20-18-21-7-14(8-22-18)9-23-10-15-11-24(16-3-5-27-6-4-16)13-19(15,12-23)17(25)26/h7-8,15-16H,2-6,9-13H2,1H3,(H,25,26)(H,20,21,22)/t15-,19-/m0/s1
InChIKeyANKATGSJMHZVKB-KXBFYZLASA-N
MW375.47 g/mol
LogP0.91
Rot. Bonds6

About (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72910753) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72910753
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name(3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCNc1ncc(CN2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C19H29N5O3/c1-2-20-18-21-7-14(8-22-18)9-23-10-15-11-24(16-3-5-27-6-4-16)13-19(15,12-23)17(25)26/h7-8,15-16H,2-6,9-13H2,1H3,(H,25,26)(H,20,21,22)/t15-,19-/m0/s1
InChIKeyANKATGSJMHZVKB-KXBFYZLASA-N
XLogP0.91
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-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*,6aR*)-2-(2-methoxyethyl)-5-[4-(methylamino)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72837799
(3aR*,6aR*)-2-allyl-5-[5-fluoro-4-(methylamino)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72864778
(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133130279
(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133134230
5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156603918
(3aR)-5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 168451985
methyl (3aS*,6aS*)-2-(5-ethyl-2-methylpyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate
CID 46990246
(3aR,6aR)-2-[(2-aminopyrimidin-5-yl)methyl]-5-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50949837
(3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50974914
(3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50981578

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72910753) is (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCNc1ncc(CN2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is ANKATGSJMHZVKB-KXBFYZLASA-N. The full InChI is InChI=1S/C19H29N5O3/c1-2-20-18-21-7-14(8-22-18)9-23-10-15-11-24(16-3-5-27-6-4-16)13-19(15,12-23)17(25)26/h7-8,15-16H,2-6,9-13H2,1H3,(H,25,26)(H,20,21,22)/t15-,19-/m0/s1.
What are the key properties of (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72910753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).