5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine

C29H29ClN4O — CID 123496433

IUPAC5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine
SMILESCC(C)N1CCCC=C(c2ccc3cc(OCc4ccccc4Cl)ccc3c2)c2c(N)ncnc21
InChIInChI=1S/C29H29ClN4O/c1-19(2)34-14-6-5-8-25(27-28(31)32-18-33-29(27)34)22-11-10-21-16-24(13-12-20(21)15-22)35-17-23-7-3-4-9-26(23)30/h3-4,7-13,15-16,18-19H,5-6,14,17H2,1-2H3,(H2,31,32,33)
InChIKeySUSKOGJXBLOQAY-UHFFFAOYSA-N
MW485.03 g/mol
LogP6.88
Rot. Bonds5

About 5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine

5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine (PubChem CID 123496433) has the molecular formula C29H29ClN4O and a molecular weight of 485.03 g/mol. Its IUPAC name is 5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine.

Molecular Properties

Compound Name5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine
PubChem CID123496433
Molecular FormulaC29H29ClN4O
Molecular Weight485.03 g/mol
Exact Mass484.20
IUPAC Name5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine
SMILESCC(C)N1CCCC=C(c2ccc3cc(OCc4ccccc4Cl)ccc3c2)c2c(N)ncnc21
InChIInChI=1S/C29H29ClN4O/c1-19(2)34-14-6-5-8-25(27-28(31)32-18-33-29(27)34)22-11-10-21-16-24(13-12-20(21)15-22)35-17-23-7-3-4-9-26(23)30/h3-4,7-13,15-16,18-19H,5-6,14,17H2,1-2H3,(H2,31,32,33)
InChIKeySUSKOGJXBLOQAY-UHFFFAOYSA-N
XLogP6.88
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{6-[(3-Chlorobenzyl)oxy]naphthalen-2-Yl}-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 53345021
3-[6-[(2-Chlorophenyl)methoxy]-2-naphthyl]-1-isopropyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53344915
3-[6-[(4-Chlorophenyl)methoxy]-2-naphthyl]-1-isopropyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53345135
3-[6-[(2-Chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70697141
5-(1-Chloro-7-methoxynaphthalen-2-yl)pyrimidine
CID 71818233
N-[(2-chlorophenyl)methyl]-11-phenyl-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-13-amine
CID 137642220
2,4-Diamino-5-[6-(4-methoxybutoxy)naphth-1-yl]pyrimidine
CID 479110
(18S)-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,14,16-octaen-16-amine
CID 7256430
2-[(E)-6-fluorohept-1-enyl]-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine
CID 70128994
2-(6-Fluorohept-1-enyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine
CID 70128996
2-(6-Fluoroheptyl)-5-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine
CID 70129073
5-(6-Fluoroheptyl)-2-(6-prop-2-enoxynaphthalen-2-yl)pyrimidine
CID 70129841

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine?
The IUPAC name of 5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine (CID 123496433) is 5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine.
What is the SMILES notation for 5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine?
The canonical SMILES for 5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine is CC(C)N1CCCC=C(c2ccc3cc(OCc4ccccc4Cl)ccc3c2)c2c(N)ncnc21.
What is the InChIKey of 5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine?
The InChIKey is SUSKOGJXBLOQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O/c1-19(2)34-14-6-5-8-25(27-28(31)32-18-33-29(27)34)22-11-10-21-16-24(13-12-20(21)15-22)35-17-23-7-3-4-9-26(23)30/h3-4,7-13,15-16,18-19H,5-6,14,17H2,1-2H3,(H2,31,32,33).
What are the key properties of 5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine?
5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine has a molecular weight of 485.03 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(2-chlorophenyl)methoxy]naphthalen-2-yl]-10-propan-2-yl-8,9-dihydro-7H-pyrimido[4,5-b]azocin-4-amine is sourced from PubChem (CID 123496433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).