6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one

C24H28N6O3 — CID 92618393

IUPAC6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
SMILESCOc1ccc(-c2cnc(N(C)C)nc2C2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)cc1
InChIInChI=1S/C24H28N6O3/c1-28(2)24-25-15-19(16-5-7-18(33-4)8-6-16)22(26-24)17-11-13-30(14-12-17)23(32)20-9-10-21(31)29(3)27-20/h5-10,15,17H,11-14H2,1-4H3
InChIKeyZCTVDYQFWQIJLR-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.33
Rot. Bonds5

About 6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one

6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one (PubChem CID 92618393) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
PubChem CID92618393
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
SMILESCOc1ccc(-c2cnc(N(C)C)nc2C2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)cc1
InChIInChI=1S/C24H28N6O3/c1-28(2)24-25-15-19(16-5-7-18(33-4)8-6-16)22(26-24)17-11-13-30(14-12-17)23(32)20-9-10-21(31)29(3)27-20/h5-10,15,17H,11-14H2,1-4H3
InChIKeyZCTVDYQFWQIJLR-UHFFFAOYSA-N
XLogP2.33
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 92618214
1-[4-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92618094
[4-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 92618212
6-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carbonyl]-2-methylpyridazin-3-one
CID 90516980
1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 127251089
[(2R)-2-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 92617753
1-[4-[2-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 92618137
4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
CID 127248675
6-(4-hydroxypiperidine-1-carbonyl)-2-methylpyridazin-3-one
CID 43391811
[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 127248713
2-[2-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]morpholin-4-yl]-N,N-diethylacetamide
CID 127248750
[2-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]morpholin-4-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone
CID 127248844

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one (CID 92618393) is 6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one is COc1ccc(-c2cnc(N(C)C)nc2C2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)cc1.
What is the InChIKey of 6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one?
The InChIKey is ZCTVDYQFWQIJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-28(2)24-25-15-19(16-5-7-18(33-4)8-6-16)22(26-24)17-11-13-30(14-12-17)23(32)20-9-10-21(31)29(3)27-20/h5-10,15,17H,11-14H2,1-4H3.
What are the key properties of 6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one?
6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one has a molecular weight of 448.53 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 92618393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).