ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

C21H29N5O3 — CID 112921204

IUPACethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C)nc(NCCc3cccc(OC)c3)n2)CC1
InChIInChI=1S/C21H29N5O3/c1-4-29-21(27)26-12-10-25(11-13-26)19-14-16(2)23-20(24-19)22-9-8-17-6-5-7-18(15-17)28-3/h5-7,14-15H,4,8-13H2,1-3H3,(H,22,23,24)
InChIKeyANNQXBVJWBOBST-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.73
Rot. Bonds7

About ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112921204) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112921204
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nameethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C)nc(NCCc3cccc(OC)c3)n2)CC1
InChIInChI=1S/C21H29N5O3/c1-4-29-21(27)26-12-10-25(11-13-26)19-14-16(2)23-20(24-19)22-9-8-17-6-5-7-18(15-17)28-3/h5-7,14-15H,4,8-13H2,1-3H3,(H,22,23,24)
InChIKeyANNQXBVJWBOBST-UHFFFAOYSA-N
XLogP2.73
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914496
ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 112895472
ethyl 4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112919896
azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone
CID 109331013
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112911230
ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923322
ethyl 4-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112920180
1-[4-[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914848
N-[2-(3-methoxyphenyl)ethyl]-4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112934109
ethyl 4-[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923300
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302
N-[2-(3-methoxyphenyl)ethyl]-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941842

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 112921204) is ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(C)nc(NCCc3cccc(OC)c3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ANNQXBVJWBOBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-4-29-21(27)26-12-10-25(11-13-26)19-14-16(2)23-20(24-19)22-9-8-17-6-5-7-18(15-17)28-3/h5-7,14-15H,4,8-13H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112921204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).