8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one

C21H28N6O — CID 59868125

IUPAC8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESCc1ccc2c(c1)NC(=O)c1cnc(N(C(C)C)C3CCN(C)CC3)nc1N2
InChIInChI=1S/C21H28N6O/c1-13(2)27(15-7-9-26(4)10-8-15)21-22-12-16-19(25-21)23-17-6-5-14(3)11-18(17)24-20(16)28/h5-6,11-13,15H,7-10H2,1-4H3,(H,24,28)(H,22,23,25)
InChIKeyCJWNDROHCHWGRF-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.40
Rot. Bonds3

About 8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one

8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one (PubChem CID 59868125) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
PubChem CID59868125
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESCc1ccc2c(c1)NC(=O)c1cnc(N(C(C)C)C3CCN(C)CC3)nc1N2
InChIInChI=1S/C21H28N6O/c1-13(2)27(15-7-9-26(4)10-8-15)21-22-12-16-19(25-21)23-17-6-5-14(3)11-18(17)24-20(16)28/h5-6,11-13,15H,7-10H2,1-4H3,(H,24,28)(H,22,23,25)
InChIKeyCJWNDROHCHWGRF-UHFFFAOYSA-N
XLogP3.40
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
The IUPAC name of 8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one (CID 59868125) is 8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one.
What is the SMILES notation for 8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
The canonical SMILES for 8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one is Cc1ccc2c(c1)NC(=O)c1cnc(N(C(C)C)C3CCN(C)CC3)nc1N2.
What is the InChIKey of 8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
The InChIKey is CJWNDROHCHWGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-13(2)27(15-7-9-26(4)10-8-15)21-22-12-16-19(25-21)23-17-6-5-14(3)11-18(17)24-20(16)28/h5-6,11-13,15H,7-10H2,1-4H3,(H,24,28)(H,22,23,25).
What are the key properties of 8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one has a molecular weight of 380.50 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one is sourced from PubChem (CID 59868125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).