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

C20H25N7O — CID 143503664

IUPAC8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESC/N=C/c1ccc2c(c1)NC(=O)c1cnc(N(C)C3CCN(C)CC3)nc1N2
InChIInChI=1S/C20H25N7O/c1-21-11-13-4-5-16-17(10-13)24-19(28)15-12-22-20(25-18(15)23-16)27(3)14-6-8-26(2)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H,24,28)(H,22,23,25)/b21-11+
InChIKeyLPUWCFLLDREGLQ-SRZZPIQSSA-N
MW379.47 g/mol
LogP2.37
Rot. Bonds3

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

8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one (PubChem CID 143503664) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
PubChem CID143503664
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESC/N=C/c1ccc2c(c1)NC(=O)c1cnc(N(C)C3CCN(C)CC3)nc1N2
InChIInChI=1S/C20H25N7O/c1-21-11-13-4-5-16-17(10-13)24-19(28)15-12-22-20(25-18(15)23-16)27(3)14-6-8-26(2)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H,24,28)(H,22,23,25)/b21-11+
InChIKeyLPUWCFLLDREGLQ-SRZZPIQSSA-N
XLogP2.37
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
The IUPAC name of 8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one (CID 143503664) is 8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one.
What is the SMILES notation for 8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
The canonical SMILES for 8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one is C/N=C/c1ccc2c(c1)NC(=O)c1cnc(N(C)C3CCN(C)CC3)nc1N2.
What is the InChIKey of 8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
The InChIKey is LPUWCFLLDREGLQ-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H25N7O/c1-21-11-13-4-5-16-17(10-13)24-19(28)15-12-22-20(25-18(15)23-16)27(3)14-6-8-26(2)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H,24,28)(H,22,23,25)/b21-11+.
What are the key properties of 8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one has a molecular weight of 379.47 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one is sourced from PubChem (CID 143503664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).