ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate

C22H24N6O2 — CID 108772879

IUPACethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C)nc1N1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIInChI=1S/C22H24N6O2/c1-3-30-22(29)18-15-23-16(2)24-21(18)28-13-11-27(12-14-28)20-10-9-19(25-26-20)17-7-5-4-6-8-17/h4-10,15H,3,11-14H2,1-2H3
InChIKeyVNHPTCAVWZVOQG-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.75
Rot. Bonds5

About ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate

ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 108772879) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID108772879
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Nameethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C)nc1N1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIInChI=1S/C22H24N6O2/c1-3-30-22(29)18-15-23-16(2)24-21(18)28-13-11-27(12-14-28)20-10-9-19(25-26-20)17-7-5-4-6-8-17/h4-10,15H,3,11-14H2,1-2H3
InChIKeyVNHPTCAVWZVOQG-UHFFFAOYSA-N
XLogP2.75
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 1474606
ethyl 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-phenylpyrimidine-5-carboxylate
CID 108772756
ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
CID 59517593
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 108776903
ethyl 3-(6-phenylpyridazin-3-yl)imidazole-4-carboxylate
CID 134397415
5-benzyl-2,4-dimethyl-6-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine
CID 108772905
2-ethyl-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]butan-1-one
CID 42110640
1,6-dimethyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 139028022
[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108753628
2-methyl-4-[4-(6-pyridin-3-ylpyridazin-3-yl)piperazin-1-yl]pyrimidine
CID 139029254
2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]acetic acid
CID 82167521

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate (CID 108772879) is ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C)nc1N1CCN(c2ccc(-c3ccccc3)nn2)CC1.
What is the InChIKey of ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is VNHPTCAVWZVOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-3-30-22(29)18-15-23-16(2)24-21(18)28-13-11-27(12-14-28)20-10-9-19(25-26-20)17-7-5-4-6-8-17/h4-10,15H,3,11-14H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 108772879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).