(3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C15H22N4O3 — CID 154811393

IUPAC(3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cnc(N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)nc1N(C)C
InChIInChI=1S/C15H22N4O3/c1-10-6-16-14(17-12(10)18(2)3)19-7-11-4-5-22-9-15(11,8-19)13(20)21/h6,11H,4-5,7-9H2,1-3H3,(H,20,21)/t11-,15+/m0/s1
InChIKeyQYPXAXMZOJHVNM-XHDPSFHLSA-N
MW306.37 g/mol
LogP0.78
Rot. Bonds3

About (3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154811393) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154811393
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name(3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cnc(N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)nc1N(C)C
InChIInChI=1S/C15H22N4O3/c1-10-6-16-14(17-12(10)18(2)3)19-7-11-4-5-22-9-15(11,8-19)13(20)21/h6,11H,4-5,7-9H2,1-3H3,(H,20,21)/t11-,15+/m0/s1
InChIKeyQYPXAXMZOJHVNM-XHDPSFHLSA-N
XLogP0.78
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 86283799
(3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340040
rel-(3aR,7aR)-2-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154811514
rel-(3aR,7aR)-2-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154811834
rel-(3aR,7aR)-2-(5-fluoro-4-methoxy-2-pyrimidinyl)hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154812290
[(3aS,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812310
(3aS*,7aR*)-5-methyl-2-(5-propyl-4-pyrimidinyl)octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72929148
(3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 86283702
(3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137334921
(3aR,7aR)-2-(2-methyl-5-propylpyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137335551
(3aR,7aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336913
(3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341902

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154811393) is (3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is Cc1cnc(N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)nc1N(C)C.
What is the InChIKey of (3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is QYPXAXMZOJHVNM-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-10-6-16-14(17-12(10)18(2)3)19-7-11-4-5-22-9-15(11,8-19)13(20)21/h6,11H,4-5,7-9H2,1-3H3,(H,20,21)/t11-,15+/m0/s1.
What are the key properties of (3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154811393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).