3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole

C22H26N4O2 — CID 134789683

IUPAC3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole
SMILESCCc1nc2c(c(-c3ccc(OC)cc3)n1)CCN(Cc1cc(C)on1)CC2
InChIInChI=1S/C22H26N4O2/c1-4-21-23-20-10-12-26(14-17-13-15(2)28-25-17)11-9-19(20)22(24-21)16-5-7-18(27-3)8-6-16/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyIZFAVSMQLRAWJW-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.61
Rot. Bonds5

About 3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole

3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 134789683) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID134789683
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole
SMILESCCc1nc2c(c(-c3ccc(OC)cc3)n1)CCN(Cc1cc(C)on1)CC2
InChIInChI=1S/C22H26N4O2/c1-4-21-23-20-10-12-26(14-17-13-15(2)28-25-17)11-9-19(20)22(24-21)16-5-7-18(27-3)8-6-16/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyIZFAVSMQLRAWJW-UHFFFAOYSA-N
XLogP3.61
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole (CID 134789683) is 3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole is CCc1nc2c(c(-c3ccc(OC)cc3)n1)CCN(Cc1cc(C)on1)CC2.
What is the InChIKey of 3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is IZFAVSMQLRAWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-4-21-23-20-10-12-26(14-17-13-15(2)28-25-17)11-9-19(20)22(24-21)16-5-7-18(27-3)8-6-16/h5-8,13H,4,9-12,14H2,1-3H3.
What are the key properties of 3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole?
3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 378.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-4-(4-methoxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 134789683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).