methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate

C11H17N5O3 — CID 83114374

IUPACmethyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCNC(=O)N(C)C)n1
InChIInChI=1S/C11H17N5O3/c1-16(2)11(18)14-7-6-12-8-4-5-13-9(15-8)10(17)19-3/h4-5H,6-7H2,1-3H3,(H,14,18)(H,12,13,15)
InChIKeyROYUJNGSNKXMCB-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.05
Rot. Bonds5

About methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate

methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate (PubChem CID 83114374) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate
PubChem CID83114374
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Namemethyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCNC(=O)N(C)C)n1
InChIInChI=1S/C11H17N5O3/c1-16(2)11(18)14-7-6-12-8-4-5-13-9(15-8)10(17)19-3/h4-5H,6-7H2,1-3H3,(H,14,18)(H,12,13,15)
InChIKeyROYUJNGSNKXMCB-UHFFFAOYSA-N
XLogP-0.05
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632
methyl 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyrimidine-2-carboxylate
CID 66284658
3-[2-[(6-methoxy-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83112211
methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate
CID 116644639
methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate
CID 106012538
methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate
CID 66286042
methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate
CID 113412962
methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate
CID 80688690
3-[2-[[6-(ethylamino)-2-pyridinyl]amino]ethyl]-1,1-dimethylurea
CID 83117476
methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate
CID 114149569
methyl 4-[(3-ethyl-2-pyridinyl)methylamino]pyrimidine-2-carboxylate
CID 82739095
methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-2-carboxylate
CID 106254630

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate (CID 83114374) is methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate is COC(=O)c1nccc(NCCNC(=O)N(C)C)n1.
What is the InChIKey of methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate?
The InChIKey is ROYUJNGSNKXMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-16(2)11(18)14-7-6-12-8-4-5-13-9(15-8)10(17)19-3/h4-5H,6-7H2,1-3H3,(H,14,18)(H,12,13,15).
What are the key properties of methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate?
methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate has a molecular weight of 267.29 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate is sourced from PubChem (CID 83114374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).