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

C16H24N6O3 — CID 72913079

IUPAC(3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCNc1ccnc(N2C[C@H]3CN(C(=O)N(C)C)C[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C16H24N6O3/c1-4-17-12-5-6-18-14(19-12)21-7-11-8-22(15(25)20(2)3)10-16(11,9-21)13(23)24/h5-6,11H,4,7-10H2,1-3H3,(H,23,24)(H,17,18,19)/t11-,16-/m0/s1
InChIKeyHYXPSLPZQRCDQQ-ZBEGNZNMSA-N
MW348.41 g/mol
LogP0.41
Rot. Bonds4

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

(3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72913079) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is (3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72913079
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name(3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCNc1ccnc(N2C[C@H]3CN(C(=O)N(C)C)C[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C16H24N6O3/c1-4-17-12-5-6-18-14(19-12)21-7-11-8-22(15(25)20(2)3)10-16(11,9-21)13(23)24/h5-6,11H,4,7-10H2,1-3H3,(H,23,24)(H,17,18,19)/t11-,16-/m0/s1
InChIKeyHYXPSLPZQRCDQQ-ZBEGNZNMSA-N
XLogP0.41
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72913079) is (3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCNc1ccnc(N2C[C@H]3CN(C(=O)N(C)C)C[C@@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is HYXPSLPZQRCDQQ-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-4-17-12-5-6-18-14(19-12)21-7-11-8-22(15(25)20(2)3)10-16(11,9-21)13(23)24/h5-6,11H,4,7-10H2,1-3H3,(H,23,24)(H,17,18,19)/t11-,16-/m0/s1.
What are the key properties of (3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 348.41 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(dimethylcarbamoyl)-2-[4-(ethylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72913079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).