3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea

C11H18ClN5O — CID 83113578

IUPAC3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCCc1nc(Cl)cc(NCCNC(=O)N(C)C)n1
InChIInChI=1S/C11H18ClN5O/c1-4-9-15-8(12)7-10(16-9)13-5-6-14-11(18)17(2)3/h7H,4-6H2,1-3H3,(H,14,18)(H,13,15,16)
InChIKeyZVTZNLIQRZQHBT-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.38
Rot. Bonds5

About 3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83113578) has the molecular formula C11H18ClN5O and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID83113578
Molecular FormulaC11H18ClN5O
Molecular Weight271.75 g/mol
Exact Mass271.12
IUPAC Name3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCCc1nc(Cl)cc(NCCNC(=O)N(C)C)n1
InChIInChI=1S/C11H18ClN5O/c1-4-9-15-8(12)7-10(16-9)13-5-6-14-11(18)17(2)3/h7H,4-6H2,1-3H3,(H,14,18)(H,13,15,16)
InChIKeyZVTZNLIQRZQHBT-UHFFFAOYSA-N
XLogP1.38
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-chloro-2-ethylpyrimidin-4-yl)amino]propanamide
CID 80936690
4-[(6-chloro-2-ethylpyrimidin-4-yl)amino]butanamide
CID 80936075
4-[(6-chloro-2-ethylpyrimidin-4-yl)amino]butan-1-ol
CID 106842944
N-(6-chloro-2-ethylpyrimidin-4-yl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80936890
3-[(6-chloro-2-propylpyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 80938791
tert-butyl N-[2-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]carbamate
CID 114518283
2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethanesulfonamide
CID 80936600
3-[2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
CID 83118046
3-[2-[[6-(ethylamino)-2-pyridinyl]amino]ethyl]-1,1-dimethylurea
CID 83117476
3-[2-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
CID 83118642
3-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-N,2,2-trimethylpropanamide
CID 106279614
2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]ethylurea
CID 83117256

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (CID 83113578) is 3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is CCc1nc(Cl)cc(NCCNC(=O)N(C)C)n1.
What is the InChIKey of 3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is ZVTZNLIQRZQHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN5O/c1-4-9-15-8(12)7-10(16-9)13-5-6-14-11(18)17(2)3/h7H,4-6H2,1-3H3,(H,14,18)(H,13,15,16).
What are the key properties of 3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 271.75 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-chloro-2-ethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83113578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).