4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C21H22ClN3S — CID 134793479

IUPAC4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccsc1)CC2
InChIInChI=1S/C21H22ClN3S/c1-2-20-23-19-8-11-25(13-15-9-12-26-14-15)10-7-18(19)21(24-20)16-3-5-17(22)6-4-16/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3
InChIKeyCOCTYKHMHSHYCK-UHFFFAOYSA-N
MW383.95 g/mol
LogP5.02
Rot. Bonds4

About 4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 134793479) has the molecular formula C21H22ClN3S and a molecular weight of 383.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID134793479
Molecular FormulaC21H22ClN3S
Molecular Weight383.95 g/mol
Exact Mass383.12
IUPAC Name4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccsc1)CC2
InChIInChI=1S/C21H22ClN3S/c1-2-20-23-19-8-11-25(13-15-9-12-26-14-15)10-7-18(19)21(24-20)16-3-5-17(22)6-4-16/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3
InChIKeyCOCTYKHMHSHYCK-UHFFFAOYSA-N
XLogP5.02
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.95
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 134793479) is 4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccsc1)CC2.
What is the InChIKey of 4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is COCTYKHMHSHYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3S/c1-2-20-23-19-8-11-25(13-15-9-12-26-14-15)10-7-18(19)21(24-20)16-3-5-17(22)6-4-16/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 383.95 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-ethyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 134793479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).