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

C19H29N5O3 — CID 72921695

IUPAC(3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(N2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)nc(N(C)C)n1
InChIInChI=1S/C19H29N5O3/c1-13-8-16(21-18(20-13)22(2)3)24-10-14-9-23(15-4-6-27-7-5-15)11-19(14,12-24)17(25)26/h8,14-15H,4-7,9-12H2,1-3H3,(H,25,26)/t14-,19-/m1/s1
InChIKeyJDURUKOZMZANLX-AUUYWEPGSA-N
MW375.47 g/mol
LogP0.85
Rot. Bonds4

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

(3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72921695) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72921695
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name(3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(N2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)nc(N(C)C)n1
InChIInChI=1S/C19H29N5O3/c1-13-8-16(21-18(20-13)22(2)3)24-10-14-9-23(15-4-6-27-7-5-15)11-19(14,12-24)17(25)26/h8,14-15H,4-7,9-12H2,1-3H3,(H,25,26)/t14-,19-/m1/s1
InChIKeyJDURUKOZMZANLX-AUUYWEPGSA-N
XLogP0.85
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(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

(3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133128099
(3aS,6aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72853600
(3aR,6aR)-2-(oxan-4-yl)-5-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72868085
(3aS,6aS)-2-[2-(2-methylimidazol-1-yl)ethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72837482
(3aR,6aR)-5-(1-methylpyrazole-3-carbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72892729
N,N,4-trimethyl-6-[4-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
CID 165431760
(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72922961
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72860530
(3aR,6aR)-5-(2,5-difluorobenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72858768
(3aR,6aR)-5-(4-chlorobenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72923826
(3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133134752
(3aR,6aR)-2-(oxan-4-yl)-5-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896725

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72921695) is (3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1cc(N2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)nc(N(C)C)n1.
What is the InChIKey of (3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JDURUKOZMZANLX-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-13-8-16(21-18(20-13)22(2)3)24-10-14-9-23(15-4-6-27-7-5-15)11-19(14,12-24)17(25)26/h8,14-15H,4-7,9-12H2,1-3H3,(H,25,26)/t14-,19-/m1/s1.
What are the key properties of (3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(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 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72921695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).