2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one

C22H22N6O2 — CID 162651669

IUPAC2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one
SMILESCOc1cc2c(cc1Nc1ncc3c(n1)-c1ccc(C)cc1NC(=O)N3)CN(C)C2
InChIInChI=1S/C22H22N6O2/c1-12-4-5-15-16(6-12)25-22(29)26-18-9-23-21(27-20(15)18)24-17-7-13-10-28(2)11-14(13)8-19(17)30-3/h4-9H,10-11H2,1-3H3,(H,23,24,27)(H2,25,26,29)
InChIKeyHJUGLESNACTDGL-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.11
Rot. Bonds3

About 2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one

2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one (PubChem CID 162651669) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one
PubChem CID162651669
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one
SMILESCOc1cc2c(cc1Nc1ncc3c(n1)-c1ccc(C)cc1NC(=O)N3)CN(C)C2
InChIInChI=1S/C22H22N6O2/c1-12-4-5-15-16(6-12)25-22(29)26-18-9-23-21(27-20(15)18)24-17-7-13-10-28(2)11-14(13)8-19(17)30-3/h4-9H,10-11H2,1-3H3,(H,23,24,27)(H2,25,26,29)
InChIKeyHJUGLESNACTDGL-UHFFFAOYSA-N
XLogP4.11
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one?
The IUPAC name of 2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one (CID 162651669) is 2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one.
What is the SMILES notation for 2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one?
The canonical SMILES for 2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one is COc1cc2c(cc1Nc1ncc3c(n1)-c1ccc(C)cc1NC(=O)N3)CN(C)C2.
What is the InChIKey of 2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one?
The InChIKey is HJUGLESNACTDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-12-4-5-15-16(6-12)25-22(29)26-18-9-23-21(27-20(15)18)24-17-7-13-10-28(2)11-14(13)8-19(17)30-3/h4-9H,10-11H2,1-3H3,(H,23,24,27)(H2,25,26,29).
What are the key properties of 2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one?
2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one has a molecular weight of 402.46 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one is sourced from PubChem (CID 162651669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).