4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C27H26ClN3 — CID 134793731

IUPAC4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C27H26ClN3/c1-2-26-29-25-15-17-31(18-21-8-5-7-19-6-3-4-9-23(19)21)16-14-24(25)27(30-26)20-10-12-22(28)13-11-20/h3-13H,2,14-18H2,1H3
InChIKeyTYDLVQQNCGHLKD-UHFFFAOYSA-N
MW427.98 g/mol
LogP6.11
Rot. Bonds4

About 4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 134793731) has the molecular formula C27H26ClN3 and a molecular weight of 427.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID134793731
Molecular FormulaC27H26ClN3
Molecular Weight427.98 g/mol
Exact Mass427.18
IUPAC Name4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C27H26ClN3/c1-2-26-29-25-15-17-31(18-21-8-5-7-19-6-3-4-9-23(19)21)16-14-24(25)27(30-26)20-10-12-22(28)13-11-20/h3-13H,2,14-18H2,1H3
InChIKeyTYDLVQQNCGHLKD-UHFFFAOYSA-N
XLogP6.11
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 134793731) is 4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1cccc3ccccc13)CC2.
What is the InChIKey of 4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is TYDLVQQNCGHLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3/c1-2-26-29-25-15-17-31(18-21-8-5-7-19-6-3-4-9-23(19)21)16-14-24(25)27(30-26)20-10-12-22(28)13-11-20/h3-13H,2,14-18H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 427.98 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-ethyl-7-(naphthalen-1-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 134793731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).