2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol

C19H23N3O3 — CID 137344834

IUPAC2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(N2C[C@@H]3COCC[C@]3(CO)C2)nc(-c2ccccc2O)n1
InChIInChI=1S/C19H23N3O3/c1-13-8-17(21-18(20-13)15-4-2-3-5-16(15)24)22-9-14-10-25-7-6-19(14,11-22)12-23/h2-5,8,14,23-24H,6-7,9-12H2,1H3/t14-,19-/m1/s1
InChIKeyCZIQACBHNHJTRH-AUUYWEPGSA-N
MW341.41 g/mol
LogP1.99
Rot. Bonds3

About 2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol

2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol (PubChem CID 137344834) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol
PubChem CID137344834
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(N2C[C@@H]3COCC[C@]3(CO)C2)nc(-c2ccccc2O)n1
InChIInChI=1S/C19H23N3O3/c1-13-8-17(21-18(20-13)15-4-2-3-5-16(15)24)22-9-14-10-25-7-6-19(14,11-22)12-23/h2-5,8,14,23-24H,6-7,9-12H2,1H3/t14-,19-/m1/s1
InChIKeyCZIQACBHNHJTRH-AUUYWEPGSA-N
XLogP1.99
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol with MolForge

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Related Compounds

2-[4-methyl-6-[4-[[(3S)-oxolan-3-yl]methylamino]piperidin-1-yl]pyrimidin-2-yl]phenol
CID 136831945
2-[4-methyl-6-[(2R)-2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]phenol
CID 136858370
2-[4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-methylpyrimidin-2-yl]phenol
CID 137027897
[(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol
CID 72914380
[(3aR,7aR)-2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137345071
methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate
CID 136699242
2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol
CID 137030213
[(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137343826
2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol
CID 165420452
[(3aR,7aR)-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137338769
2-[4-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-6-methylpyrimidin-2-yl]phenol
CID 136831902
[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone
CID 137337654

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol (CID 137344834) is 2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol is Cc1cc(N2C[C@@H]3COCC[C@]3(CO)C2)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol?
The InChIKey is CZIQACBHNHJTRH-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-8-17(21-18(20-13)15-4-2-3-5-16(15)24)22-9-14-10-25-7-6-19(14,11-22)12-23/h2-5,8,14,23-24H,6-7,9-12H2,1H3/t14-,19-/m1/s1.
What are the key properties of 2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol?
2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol has a molecular weight of 341.41 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 137344834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).