2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol

C21H24N2O3 — CID 5064981

IUPAC2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol
SMILESCC(C)C1(C)NC(c2ccc3c(c2)OCO3)=CC(c2ccccc2O)N1
InChIInChI=1S/C21H24N2O3/c1-13(2)21(3)22-16(14-8-9-19-20(10-14)26-12-25-19)11-17(23-21)15-6-4-5-7-18(15)24/h4-11,13,17,22-24H,12H2,1-3H3
InChIKeyYSGDWOSKKNMNOF-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.77
Rot. Bonds3

About 2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol

2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol (PubChem CID 5064981) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol
PubChem CID5064981
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol
SMILESCC(C)C1(C)NC(c2ccc3c(c2)OCO3)=CC(c2ccccc2O)N1
InChIInChI=1S/C21H24N2O3/c1-13(2)21(3)22-16(14-8-9-19-20(10-14)26-12-25-19)11-17(23-21)15-6-4-5-7-18(15)24/h4-11,13,17,22-24H,12H2,1-3H3
InChIKeyYSGDWOSKKNMNOF-UHFFFAOYSA-N
XLogP3.77
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol
CID 5064989
2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol
CID 3554647
2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4609798
2-[4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 15995509
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
2-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5058348
[(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
CID 718909
(7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 135928058
4-(1,3-benzodioxol-5-yl)-2-chlorophenol
CID 39232296
6-(1-phenylethyl)-1,3-benzodioxol-5-ol
CID 13035012
1-[3-(1,3-benzodioxol-5-yl)phenyl]ethanamine
CID 82541897
4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol
CID 5065191

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol (CID 5064981) is 2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol is CC(C)C1(C)NC(c2ccc3c(c2)OCO3)=CC(c2ccccc2O)N1.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol?
The InChIKey is YSGDWOSKKNMNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13(2)21(3)22-16(14-8-9-19-20(10-14)26-12-25-19)11-17(23-21)15-6-4-5-7-18(15)24/h4-11,13,17,22-24H,12H2,1-3H3.
What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol?
2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol has a molecular weight of 352.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol is sourced from PubChem (CID 5064981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).