ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid

C16H24N6O6 — CID 75064437

IUPACethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(C(N)=Nc2nc(C)cc(C)n2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N6O2.C2H2O4/c1-4-22-14(21)20-7-5-19(6-8-20)12(15)18-13-16-10(2)9-11(3)17-13;3-1(4)2(5)6/h9H,4-8H2,1-3H3,(H2,15,16,17,18);(H,3,4)(H,5,6)
InChIKeyBANZKTVUSUHQRH-UHFFFAOYSA-N
MW396.40 g/mol
LogP-0.03
Rot. Bonds2

About ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid

ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid (PubChem CID 75064437) has the molecular formula C16H24N6O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid
PubChem CID75064437
Molecular FormulaC16H24N6O6
Molecular Weight396.40 g/mol
Exact Mass396.18
IUPAC Nameethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(C(N)=Nc2nc(C)cc(C)n2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N6O2.C2H2O4/c1-4-22-14(21)20-7-5-19(6-8-20)12(15)18-13-16-10(2)9-11(3)17-13;3-1(4)2(5)6/h9H,4-8H2,1-3H3,(H2,15,16,17,18);(H,3,4)(H,5,6)
InChIKeyBANZKTVUSUHQRH-UHFFFAOYSA-N
XLogP-0.03
TPSA171.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 2987674
1-[4-(4,6-Dimethylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 31535261
3-[4-(4,6-Dimethyl-pyrimidin-2-yl)-piperazin-1-yl]-propionic acid
CID 6494466
Ethyl 4-(4-amino-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 71778758
2,2-Dimethylpropyl 4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxylate
CID 11992510
tert-Butyl 4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxylate
CID 31537265
ethyl N-(4,6-dimethylpyrimidin-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]carbamate
CID 54239643
ethyl N-(4,6-dimethylpyrimidin-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]carbamate;hydrochloride
CID 70532679
(+/-)-Tert-butyl-3-((4,6-dimethylpyrimidin-2-yl)amino)-2-methylpiperidine-1-carboxylate
CID 90406221
4-(4,6-Dimethylpyrimidin-2-yl)piperazine-1-carboxylic acid
CID 91542244
Butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate
CID 117631387
2-[(4,6-Dimethylpyrimidin-2-yl)-methylamino]ethyl-ethylcarbamic acid
CID 121416798

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid (CID 75064437) is ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid is CCOC(=O)N1CCN(C(N)=Nc2nc(C)cc(C)n2)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid?
The InChIKey is BANZKTVUSUHQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2.C2H2O4/c1-4-22-14(21)20-7-5-19(6-8-20)12(15)18-13-16-10(2)9-11(3)17-13;3-1(4)2(5)6/h9H,4-8H2,1-3H3,(H2,15,16,17,18);(H,3,4)(H,5,6).
What are the key properties of ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid?
ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid has a molecular weight of 396.40 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperazine-1-carboxylate;oxalic acid is sourced from PubChem (CID 75064437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).