N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide

C28H32N6O2 — CID 22172601

IUPACN-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc3ccnnc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H32N6O2/c1-19(2)25(33(17-7-15-29)27(35)22-12-10-20(3)11-13-22)26-31-23-14-16-30-32-24(23)28(36)34(26)18-21-8-5-4-6-9-21/h4-6,8-14,16,19,25H,7,15,17-18,29H2,1-3H3
InChIKeyKESYZNUYTDMFNW-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.73
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide (PubChem CID 22172601) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide
PubChem CID22172601
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC NameN-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc3ccnnc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H32N6O2/c1-19(2)25(33(17-7-15-29)27(35)22-12-10-20(3)11-13-22)26-31-23-14-16-30-32-24(23)28(36)34(26)18-21-8-5-4-6-9-21/h4-6,8-14,16,19,25H,7,15,17-18,29H2,1-3H3
InChIKeyKESYZNUYTDMFNW-UHFFFAOYSA-N
XLogP3.73
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide (CID 22172601) is N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(c2nc3ccnnc3c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide?
The InChIKey is KESYZNUYTDMFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-19(2)25(33(17-7-15-29)27(35)22-12-10-20(3)11-13-22)26-31-23-14-16-30-32-24(23)28(36)34(26)18-21-8-5-4-6-9-21/h4-6,8-14,16,19,25H,7,15,17-18,29H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide has a molecular weight of 484.60 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 22172601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).