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

C16H24N4O3 — CID 137341902

IUPAC(3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCCNc1ncc(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C16H24N4O3/c1-2-4-17-15-18-6-12(7-19-15)8-20-9-13-10-23-5-3-16(13,11-20)14(21)22/h6-7,13H,2-5,8-11H2,1H3,(H,21,22)(H,17,18,19)/t13-,16+/m1/s1
InChIKeyWXQURNNFLKZERU-CJNGLKHVSA-N
MW320.39 g/mol
LogP1.22
Rot. Bonds6

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

(3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137341902) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137341902
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name(3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCCNc1ncc(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C16H24N4O3/c1-2-4-17-15-18-6-12(7-19-15)8-20-9-13-10-23-5-3-16(13,11-20)14(21)22/h6-7,13H,2-5,8-11H2,1H3,(H,21,22)(H,17,18,19)/t13-,16+/m1/s1
InChIKeyWXQURNNFLKZERU-CJNGLKHVSA-N
XLogP1.22
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(5-fluoropyrimidin-2-yl)-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide
CID 132369549
(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336353
(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
3-(2-Methoxyethyl)-1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-3-piperidinecarboxylic acid
CID 72847501
1-Methyl-2-oxo-8-{[2-(propylamino)pyrimidin-5-YL]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72896441
(3S*,4S*)-4-isopropyl-1-{[2-(propylamino)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid
CID 72906200
(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
(3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72940402
(3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 86283702
(3R)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
CID 97112159
(3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
CID 97112160
(4R)-1-methyl-2-oxo-8-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97200200

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (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) is (3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CCCNc1ncc(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is WXQURNNFLKZERU-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-2-4-17-15-18-6-12(7-19-15)8-20-9-13-10-23-5-3-16(13,11-20)14(21)22/h6-7,13H,2-5,8-11H2,1H3,(H,21,22)(H,17,18,19)/t13-,16+/m1/s1.
What are the key properties of (3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[2-(propylamino)pyrimidin-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137341902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).