(3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole

C15H21N3O — CID 95971172

IUPAC(3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCOCc1nc(C)cc(N2C[C@H]3CC=CC[C@@H]3C2)n1
InChIInChI=1S/C15H21N3O/c1-11-7-15(17-14(16-11)10-19-2)18-8-12-5-3-4-6-13(12)9-18/h3-4,7,12-13H,5-6,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyODOJWICHUCHDEZ-CHWSQXEVSA-N
MW259.35 g/mol
LogP2.33
Rot. Bonds3

About (3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole

(3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 95971172) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID95971172
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name(3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCOCc1nc(C)cc(N2C[C@H]3CC=CC[C@@H]3C2)n1
InChIInChI=1S/C15H21N3O/c1-11-7-15(17-14(16-11)10-19-2)18-8-12-5-3-4-6-13(12)9-18/h3-4,7,12-13H,5-6,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyODOJWICHUCHDEZ-CHWSQXEVSA-N
XLogP2.33
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5R)-3-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane
CID 98204954
2-(methoxymethyl)-4-methyl-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidine
CID 126822851
N-cyclopropyl-1-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]piperidin-4-amine
CID 133381181
4-[4-(3-fluoropropyl)piperazin-1-yl]-2-(methoxymethyl)-6-methylpyrimidine
CID 125424003
5-[(2R,4R)-4-methoxy-1-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 128973713
2-(methoxymethyl)-4-methyl-6-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]pyrimidine
CID 125139356
1-[6-(ethylamino)-2-(methoxymethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674447
4-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 133336876
2-benzyl-5-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 126825756
2-(methoxymethyl)-4-methyl-6-[(2R)-2-(2-propan-2-yloxyethyl)piperidin-1-yl]pyrimidine
CID 97055608
5-(6-tert-butylpyrimidin-4-yl)-2-[2-(methoxymethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932561
2-(methoxymethyl)-4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine
CID 119032937

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 95971172) is (3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole is COCc1nc(C)cc(N2C[C@H]3CC=CC[C@@H]3C2)n1.
What is the InChIKey of (3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is ODOJWICHUCHDEZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-7-15(17-14(16-11)10-19-2)18-8-12-5-3-4-6-13(12)9-18/h3-4,7,12-13H,5-6,8-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
(3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 259.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 95971172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).