3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea

C12H21N5O2 — CID 83114298

IUPAC3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCCOc1ncnc(NCCNC(=O)N(C)C)c1C
InChIInChI=1S/C12H21N5O2/c1-5-19-11-9(2)10(15-8-16-11)13-6-7-14-12(18)17(3)4/h8H,5-7H2,1-4H3,(H,14,18)(H,13,15,16)
InChIKeyJADYLKUFRPIBEL-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.87
Rot. Bonds6

About 3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83114298) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID83114298
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCCOc1ncnc(NCCNC(=O)N(C)C)c1C
InChIInChI=1S/C12H21N5O2/c1-5-19-11-9(2)10(15-8-16-11)13-6-7-14-12(18)17(3)4/h8H,5-7H2,1-4H3,(H,14,18)(H,13,15,16)
InChIKeyJADYLKUFRPIBEL-UHFFFAOYSA-N
XLogP0.87
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 66325613
methyl 3-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]propanoate
CID 66326780
4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]butanamide
CID 66326842
3-[2-[[6-(ethylamino)-5-propan-2-ylpyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
CID 83118658
6-ethoxy-5-methyl-N-pent-3-ynylpyrimidin-4-amine
CID 116644552
N-cyclopropyl-4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]butanamide
CID 79400749
6-ethoxy-5-methyl-N-(5-methylhexyl)pyrimidin-4-amine
CID 115326240
6-ethoxy-5-methyl-N-prop-2-ynylpyrimidin-4-amine
CID 66326862
1-N-(6-ethoxy-5-methylpyrimidin-4-yl)propane-1,2-diamine
CID 66326356
N-(2-but-3-enoxyethyl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 106405169
N-[2-(azepan-1-yl)ethyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 66326640
5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 82017186

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (CID 83114298) is 3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is CCOc1ncnc(NCCNC(=O)N(C)C)c1C.
What is the InChIKey of 3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is JADYLKUFRPIBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-5-19-11-9(2)10(15-8-16-11)13-6-7-14-12(18)17(3)4/h8H,5-7H2,1-4H3,(H,14,18)(H,13,15,16).
What are the key properties of 3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 267.33 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83114298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).