2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride

C24H26ClN7O2 — CID 71269379

IUPAC2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
SMILESCOc1ccccc1-c1nc(Nc2ccc(CN3CCNCC3)cc2)c2c(=O)[nH]ncc2n1.Cl
InChIInChI=1S/C24H25N7O2.ClH/c1-33-20-5-3-2-4-18(20)22-28-19-14-26-30-24(32)21(19)23(29-22)27-17-8-6-16(7-9-17)15-31-12-10-25-11-13-31;/h2-9,14,25H,10-13,15H2,1H3,(H,30,32)(H,27,28,29);1H
InChIKeyLKPOGCCCMRTFQL-UHFFFAOYSA-N
MW479.97 g/mol
LogP2.96
Rot. Bonds6

About 2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride

2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride (PubChem CID 71269379) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
PubChem CID71269379
Molecular FormulaC24H26ClN7O2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC Name2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
SMILESCOc1ccccc1-c1nc(Nc2ccc(CN3CCNCC3)cc2)c2c(=O)[nH]ncc2n1.Cl
InChIInChI=1S/C24H25N7O2.ClH/c1-33-20-5-3-2-4-18(20)22-28-19-14-26-30-24(32)21(19)23(29-22)27-17-8-6-16(7-9-17)15-31-12-10-25-11-13-31;/h2-9,14,25H,10-13,15H2,1H3,(H,30,32)(H,27,28,29);1H
InChIKeyLKPOGCCCMRTFQL-UHFFFAOYSA-N
XLogP2.96
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride?
The IUPAC name of 2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride (CID 71269379) is 2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride?
The canonical SMILES for 2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride is COc1ccccc1-c1nc(Nc2ccc(CN3CCNCC3)cc2)c2c(=O)[nH]ncc2n1.Cl.
What is the InChIKey of 2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride?
The InChIKey is LKPOGCCCMRTFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2.ClH/c1-33-20-5-3-2-4-18(20)22-28-19-14-26-30-24(32)21(19)23(29-22)27-17-8-6-16(7-9-17)15-31-12-10-25-11-13-31;/h2-9,14,25H,10-13,15H2,1H3,(H,30,32)(H,27,28,29);1H.
What are the key properties of 2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride?
2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride has a molecular weight of 479.97 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride is sourced from PubChem (CID 71269379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).