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

C21H24N4O2 — CID 134793004

IUPAC3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole
SMILESCOc1ccc(-c2nc(C)nc3c2CCN(Cc2cc(C)on2)CC3)cc1
InChIInChI=1S/C21H24N4O2/c1-14-12-17(24-27-14)13-25-10-8-19-20(9-11-25)22-15(2)23-21(19)16-4-6-18(26-3)7-5-16/h4-7,12H,8-11,13H2,1-3H3
InChIKeyLUHFGUSZESSUDH-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.36
Rot. Bonds4

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

3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 134793004) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID134793004
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole
SMILESCOc1ccc(-c2nc(C)nc3c2CCN(Cc2cc(C)on2)CC3)cc1
InChIInChI=1S/C21H24N4O2/c1-14-12-17(24-27-14)13-25-10-8-19-20(9-11-25)22-15(2)23-21(19)16-4-6-18(26-3)7-5-16/h4-7,12H,8-11,13H2,1-3H3
InChIKeyLUHFGUSZESSUDH-UHFFFAOYSA-N
XLogP3.36
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole (CID 134793004) is 3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole is COc1ccc(-c2nc(C)nc3c2CCN(Cc2cc(C)on2)CC3)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is LUHFGUSZESSUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-12-17(24-27-14)13-25-10-8-19-20(9-11-25)22-15(2)23-21(19)16-4-6-18(26-3)7-5-16/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of 3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole?
3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 364.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 134793004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).