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

C22H24ClN3S — CID 134788912

IUPAC4-(4-chlorophenyl)-2-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccsc1)CC2
InChIInChI=1S/C22H24ClN3S/c1-15(2)22-24-20-8-11-26(13-16-9-12-27-14-16)10-7-19(20)21(25-22)17-3-5-18(23)6-4-17/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3
InChIKeyQOLGQSDLPSHOGE-UHFFFAOYSA-N
MW397.98 g/mol
LogP5.58
Rot. Bonds4

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

4-(4-chlorophenyl)-2-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 134788912) has the molecular formula C22H24ClN3S and a molecular weight of 397.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID134788912
Molecular FormulaC22H24ClN3S
Molecular Weight397.98 g/mol
Exact Mass397.14
IUPAC Name4-(4-chlorophenyl)-2-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccsc1)CC2
InChIInChI=1S/C22H24ClN3S/c1-15(2)22-24-20-8-11-26(13-16-9-12-27-14-16)10-7-19(20)21(25-22)17-3-5-18(23)6-4-17/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3
InChIKeyQOLGQSDLPSHOGE-UHFFFAOYSA-N
XLogP5.58
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.98
LogP ≤ 55.58
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-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-chlorophenyl)-2-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 134788912) is 4-(4-chlorophenyl)-2-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-chlorophenyl)-2-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccsc1)CC2.
What is the InChIKey of 4-(4-chlorophenyl)-2-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is QOLGQSDLPSHOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3S/c1-15(2)22-24-20-8-11-26(13-16-9-12-27-14-16)10-7-19(20)21(25-22)17-3-5-18(23)6-4-17/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-2-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(4-chlorophenyl)-2-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 397.98 g/mol, XLogP of 5.58, 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-propan-2-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 134788912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).