ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

C20H27N5O2 — CID 112917074

IUPACethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C)nc(N(C)Cc3ccccc3)n2)CC1
InChIInChI=1S/C20H27N5O2/c1-4-27-20(26)25-12-10-24(11-13-25)18-14-16(2)21-19(22-18)23(3)15-17-8-6-5-7-9-17/h5-9,14H,4,10-13,15H2,1-3H3
InChIKeyNQYWDKVQUFXELA-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.70
Rot. Bonds5

About ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112917074) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112917074
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Nameethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C)nc(N(C)Cc3ccccc3)n2)CC1
InChIInChI=1S/C20H27N5O2/c1-4-27-20(26)25-12-10-24(11-13-25)18-14-16(2)21-19(22-18)23(3)15-17-8-6-5-7-9-17/h5-9,14H,4,10-13,15H2,1-3H3
InChIKeyNQYWDKVQUFXELA-UHFFFAOYSA-N
XLogP2.70
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-(4-ethylpiperazin-1-yl)-N,6-dimethylpyrimidin-2-amine
CID 112914136
ethyl 4-[2-(diethylamino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923272
ethyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 107877548
azepan-1-yl-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone
CID 109328241
[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322452
ethyl 4-[2-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923280
ethyl 4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112919896
ethyl 4-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112923357
ethyl 4-[2-[benzyl(methyl)amino]-6-phenylpyridine-3-carbonyl]piperazine-1-carboxylate
CID 118758221
4-[2-(N-benzylanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914606
ethyl 4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870858
[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109328238

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 112917074) is ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(C)nc(N(C)Cc3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is NQYWDKVQUFXELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-4-27-20(26)25-12-10-24(11-13-25)18-14-16(2)21-19(22-18)23(3)15-17-8-6-5-7-9-17/h5-9,14H,4,10-13,15H2,1-3H3.
What are the key properties of ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112917074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).