2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone

C23H23N5O4 — CID 134805168

IUPAC2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone
SMILESCOc1ccccc1Nc1ncc2c(n1)CN(C(=O)Cc1ccc3c(c1)OCO3)CCN2
InChIInChI=1S/C23H23N5O4/c1-30-19-5-3-2-4-16(19)26-23-25-12-17-18(27-23)13-28(9-8-24-17)22(29)11-15-6-7-20-21(10-15)32-14-31-20/h2-7,10,12,24H,8-9,11,13-14H2,1H3,(H,25,26,27)
InChIKeyOLTVTCWBZMSELG-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.95
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone (PubChem CID 134805168) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone
PubChem CID134805168
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone
SMILESCOc1ccccc1Nc1ncc2c(n1)CN(C(=O)Cc1ccc3c(c1)OCO3)CCN2
InChIInChI=1S/C23H23N5O4/c1-30-19-5-3-2-4-16(19)26-23-25-12-17-18(27-23)13-28(9-8-24-17)22(29)11-15-6-7-20-21(10-15)32-14-31-20/h2-7,10,12,24H,8-9,11,13-14H2,1H3,(H,25,26,27)
InChIKeyOLTVTCWBZMSELG-UHFFFAOYSA-N
XLogP2.95
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone with MolForge

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918738
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9336093
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide
CID 108947229
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)acetamide
CID 87044794
N-(1,3-benzodioxol-5-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960551
N-(2-methoxyphenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960331
5-chloro-2-N-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone
CID 161298186
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 108998693
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42723901
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-methoxyphenyl)pyrimidine-4-carboxamide
CID 109349289
N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507243

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone (CID 134805168) is 2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone is COc1ccccc1Nc1ncc2c(n1)CN(C(=O)Cc1ccc3c(c1)OCO3)CCN2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone?
The InChIKey is OLTVTCWBZMSELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-30-19-5-3-2-4-16(19)26-23-25-12-17-18(27-23)13-28(9-8-24-17)22(29)11-15-6-7-20-21(10-15)32-14-31-20/h2-7,10,12,24H,8-9,11,13-14H2,1H3,(H,25,26,27).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone has a molecular weight of 433.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone is sourced from PubChem (CID 134805168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).