ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate

C22H29N5O3 — CID 55641823

IUPACethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1C
InChIInChI=1S/C22H29N5O3/c1-6-30-22(29)17-7-8-18(24-16(17)5)21(28)27-11-9-26(10-12-27)19-13-15(4)23-20(25-19)14(2)3/h7-8,13-14H,6,9-12H2,1-5H3
InChIKeyJOKUKWOWQVDDDZ-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.75
Rot. Bonds5

About ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate

ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate (PubChem CID 55641823) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate
PubChem CID55641823
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Nameethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1C
InChIInChI=1S/C22H29N5O3/c1-6-30-22(29)17-7-8-18(24-16(17)5)21(28)27-11-9-26(10-12-27)19-13-15(4)23-20(25-19)14(2)3/h7-8,13-14H,6,9-12H2,1-5H3
InChIKeyJOKUKWOWQVDDDZ-UHFFFAOYSA-N
XLogP2.75
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-amino-4-methylpyrimidin-5-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 146098918
ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359447
(3-ethyl-1,2-oxazol-4-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 146107545
(4-chlorophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18287876
ethyl 6-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55633049
(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119837058
(4-amino-2-methylpyrimidin-5-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 146090926
(2,5-dimethoxyphenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 26953730
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 154839242
3-(4-ethylphenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 38711927
3-hydroxy-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 154839417
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41429722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate (CID 55641823) is ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1C.
What is the InChIKey of ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate?
The InChIKey is JOKUKWOWQVDDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-6-30-22(29)17-7-8-18(24-16(17)5)21(28)27-11-9-26(10-12-27)19-13-15(4)23-20(25-19)14(2)3/h7-8,13-14H,6,9-12H2,1-5H3.
What are the key properties of ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate?
ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 55641823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).