4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

C28H27N3O — CID 137299195

IUPAC4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESOc1ccc(-c2nc(C3CC3)nc3c2CCN(Cc2cccc4ccccc24)CC3)cc1
InChIInChI=1S/C28H27N3O/c32-23-12-10-20(11-13-23)27-25-14-16-31(17-15-26(25)29-28(30-27)21-8-9-21)18-22-6-3-5-19-4-1-2-7-24(19)22/h1-7,10-13,21,32H,8-9,14-18H2
InChIKeyLBMYYJALULXPMX-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.48
Rot. Bonds4

About 4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (PubChem CID 137299195) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.

Molecular Properties

Compound Name4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
PubChem CID137299195
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESOc1ccc(-c2nc(C3CC3)nc3c2CCN(Cc2cccc4ccccc24)CC3)cc1
InChIInChI=1S/C28H27N3O/c32-23-12-10-20(11-13-23)27-25-14-16-31(17-15-26(25)29-28(30-27)21-8-9-21)18-22-6-3-5-19-4-1-2-7-24(19)22/h1-7,10-13,21,32H,8-9,14-18H2
InChIKeyLBMYYJALULXPMX-UHFFFAOYSA-N
XLogP5.48
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol with MolForge

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Related Compounds

4-[6-(4-Hydroxyphenyl)-2-phenylpyrimidin-4-yl]phenol
CID 789621
2-Methyl-4-[6-(methyl-naphthalen-1-ylmethyl-amino)-4-phenyl-pyridin-2-yl]-phenol
CID 135433141
4-[6-(Methyl-phenethyl-amino)-4-phenyl-pyridin-2-yl]-phenol
CID 135987657
4-[6-(Methyl-phenethyl-amino)-4-o-tolyl-pyridin-2-yl]-phenol
CID 135987663
2-Methyl-4-[6-(methyl-phenethyl-amino)-4-phenyl-pyridin-2-yl]-phenol
CID 135507181
4-[6-(4-Benzylpiperidin-1-yl)-4-phenyl-2-pyridinyl]-2-methylphenol
CID 135515561
4-[6-(Isobutyl-methyl-amino)-4-phenyl-pyridin-2-yl]-2-methyl-phenol
CID 135987662
4-[6-(Benzyl-phenethyl-amino)-4-phenyl-pyridin-2-yl]-2-methyl-phenol
CID 135987665
4-[6-(Benzyl-methyl-amino)-4-phenyl-pyridin-2-yl]-2-methyl-phenol
CID 135987670
4-[6-(Isobutyl-methyl-amino)-4-phenyl-pyridin-2-yl]-phenol
CID 135987671
4-[2-Methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol
CID 137299173
4-[2-Methyl-6-[[4-(trifluoromethoxy)phenyl]methyl]-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol
CID 137299251

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The IUPAC name of 4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (CID 137299195) is 4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.
What is the SMILES notation for 4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The canonical SMILES for 4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is Oc1ccc(-c2nc(C3CC3)nc3c2CCN(Cc2cccc4ccccc24)CC3)cc1.
What is the InChIKey of 4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The InChIKey is LBMYYJALULXPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c32-23-12-10-20(11-13-23)27-25-14-16-31(17-15-26(25)29-28(30-27)21-8-9-21)18-22-6-3-5-19-4-1-2-7-24(19)22/h1-7,10-13,21,32H,8-9,14-18H2.
What are the key properties of 4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol has a molecular weight of 421.54 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is sourced from PubChem (CID 137299195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).