ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate

C24H35N5O3 — CID 10347539

IUPACethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(NCCCCN2CCN(c3ccccc3OC)CC2)nc1C
InChIInChI=1S/C24H35N5O3/c1-5-32-23(30)22-18(2)26-24(27-19(22)3)25-12-8-9-13-28-14-16-29(17-15-28)20-10-6-7-11-21(20)31-4/h6-7,10-11H,5,8-9,12-17H2,1-4H3,(H,25,26,27)
InChIKeyJFKNODXOCJYCNW-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.29
Rot. Bonds10

About ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate

ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate (PubChem CID 10347539) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate
PubChem CID10347539
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Nameethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(NCCCCN2CCN(c3ccccc3OC)CC2)nc1C
InChIInChI=1S/C24H35N5O3/c1-5-32-23(30)22-18(2)26-24(27-19(22)3)25-12-8-9-13-28-14-16-29(17-15-28)20-10-6-7-11-21(20)31-4/h6-7,10-11H,5,8-9,12-17H2,1-4H3,(H,25,26,27)
InChIKeyJFKNODXOCJYCNW-UHFFFAOYSA-N
XLogP3.29
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate
CID 19980356
N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]quinolin-2-amine
CID 24805876
4-tert-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 10971923
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
(E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate
CID 13302197
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclopentanecarboxamide
CID 10451105
2-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 13318490
2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]aniline
CID 22458185
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
N'-(2-methoxyethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268802
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indazol-6-amine
CID 56597366
2-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 11027407

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate (CID 10347539) is ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(NCCCCN2CCN(c3ccccc3OC)CC2)nc1C.
What is the InChIKey of ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate?
The InChIKey is JFKNODXOCJYCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-5-32-23(30)22-18(2)26-24(27-19(22)3)25-12-8-9-13-28-14-16-29(17-15-28)20-10-6-7-11-21(20)31-4/h6-7,10-11H,5,8-9,12-17H2,1-4H3,(H,25,26,27).
What are the key properties of ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate?
ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate has a molecular weight of 441.58 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate is sourced from PubChem (CID 10347539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).