2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol

C22H23N2O+ — CID 7462258

IUPAC2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol
SMILESCC1(C)N=C(c2cccc3ccccc23)C[C@@H](c2ccccc2O)[NH2+]1
InChIInChI=1S/C22H22N2O/c1-22(2)23-19(14-20(24-22)18-11-5-6-13-21(18)25)17-12-7-9-15-8-3-4-10-16(15)17/h3-13,20,24-25H,14H2,1-2H3/p+1/t20-/m0/s1
InChIKeyRMVKYMJNVHBCKX-FQEVSTJZSA-O
MW331.44 g/mol
LogP3.78
Rot. Bonds2

About 2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol

2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol (PubChem CID 7462258) has the molecular formula C22H23N2O+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol.

Molecular Properties

Compound Name2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol
PubChem CID7462258
Molecular FormulaC22H23N2O+
Molecular Weight331.44 g/mol
Exact Mass331.18
IUPAC Name2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol
SMILESCC1(C)N=C(c2cccc3ccccc23)C[C@@H](c2ccccc2O)[NH2+]1
InChIInChI=1S/C22H22N2O/c1-22(2)23-19(14-20(24-22)18-11-5-6-13-21(18)25)17-12-7-9-15-8-3-4-10-16(15)17/h3-13,20,24-25H,14H2,1-2H3/p+1/t20-/m0/s1
InChIKeyRMVKYMJNVHBCKX-FQEVSTJZSA-O
XLogP3.78
TPSA49.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol?
The IUPAC name of 2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol (CID 7462258) is 2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol.
What is the SMILES notation for 2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol?
The canonical SMILES for 2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol is CC1(C)N=C(c2cccc3ccccc23)C[C@@H](c2ccccc2O)[NH2+]1.
What is the InChIKey of 2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol?
The InChIKey is RMVKYMJNVHBCKX-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H22N2O/c1-22(2)23-19(14-20(24-22)18-11-5-6-13-21(18)25)17-12-7-9-15-8-3-4-10-16(15)17/h3-13,20,24-25H,14H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of 2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol?
2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol has a molecular weight of 331.44 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-2,2-dimethyl-4-naphthalen-1-yl-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol is sourced from PubChem (CID 7462258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).