(2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone

C20H26N4O2 — CID 123549335

IUPAC(2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone
SMILESCCOc1ccccc1C(=O)N1CC(C)=NN2C(C)=C(C)C(C)=NC2C1
InChIInChI=1S/C20H26N4O2/c1-6-26-18-10-8-7-9-17(18)20(25)23-11-13(2)22-24-16(5)14(3)15(4)21-19(24)12-23/h7-10,19H,6,11-12H2,1-5H3
InChIKeyVGXWTJXDYZEYCD-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.31
Rot. Bonds3

About (2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone

(2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone (PubChem CID 123549335) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone
PubChem CID123549335
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone
SMILESCCOc1ccccc1C(=O)N1CC(C)=NN2C(C)=C(C)C(C)=NC2C1
InChIInChI=1S/C20H26N4O2/c1-6-26-18-10-8-7-9-17(18)20(25)23-11-13(2)22-24-16(5)14(3)15(4)21-19(24)12-23/h7-10,19H,6,11-12H2,1-5H3
InChIKeyVGXWTJXDYZEYCD-UHFFFAOYSA-N
XLogP3.31
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone with MolForge

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Related Compounds

(2-ethoxyphenyl)-[3-(triazol-2-yl)azetidin-1-yl]methanone
CID 131701893
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
(3-amino-4-methylpyrrolidin-1-yl)-(2-ethoxyphenyl)methanone
CID 103576058
(2-ethoxyphenyl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95613064
methyl 1-(2-ethoxybenzoyl)piperidine-3-carboxylate
CID 78919045
3-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119285201
[4-(2-bromoethyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 80661320
1-cyclopropyl-4-[1-(2-ethoxybenzoyl)azetidin-3-yl]oxy-6-methylpyridin-2-one
CID 121155831
(2-ethoxyphenyl)-[4-(propylamino)piperidin-1-yl]methanone
CID 60817895
(2-ethoxyphenyl)-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]methanone
CID 90627456
(2-ethoxyphenyl)-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]methanone
CID 16883306
(2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone
CID 67405945

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone?
The IUPAC name of (2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone (CID 123549335) is (2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone.
What is the SMILES notation for (2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone?
The canonical SMILES for (2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone is CCOc1ccccc1C(=O)N1CC(C)=NN2C(C)=C(C)C(C)=NC2C1.
What is the InChIKey of (2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone?
The InChIKey is VGXWTJXDYZEYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-6-26-18-10-8-7-9-17(18)20(25)23-11-13(2)22-24-16(5)14(3)15(4)21-19(24)12-23/h7-10,19H,6,11-12H2,1-5H3.
What are the key properties of (2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone?
(2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone has a molecular weight of 354.45 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-(2,7,8,9-tetramethyl-5,5a-dihydro-3H-pyrimido[1,2-b][1,2,5]triazepin-4-yl)methanone is sourced from PubChem (CID 123549335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).