3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea

C9H15ClN6O — CID 83118129

IUPAC3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1nc(N)ncc1Cl
InChIInChI=1S/C9H15ClN6O/c1-16(2)9(17)13-4-3-12-7-6(10)5-14-8(11)15-7/h5H,3-4H2,1-2H3,(H,13,17)(H3,11,12,14,15)
InChIKeyHOCOGBDNZRSLHW-UHFFFAOYSA-N
MW258.71 g/mol
LogP0.40
Rot. Bonds4

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

3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83118129) has the molecular formula C9H15ClN6O and a molecular weight of 258.71 g/mol. Its IUPAC name is 3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID83118129
Molecular FormulaC9H15ClN6O
Molecular Weight258.71 g/mol
Exact Mass258.10
IUPAC Name3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1nc(N)ncc1Cl
InChIInChI=1S/C9H15ClN6O/c1-16(2)9(17)13-4-3-12-7-6(10)5-14-8(11)15-7/h5H,3-4H2,1-2H3,(H,13,17)(H3,11,12,14,15)
InChIKeyHOCOGBDNZRSLHW-UHFFFAOYSA-N
XLogP0.40
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethylurea
CID 83117242
3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
CID 83118369
3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-tert-butylpropanamide
CID 113411173
3-[2-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
CID 83117480
5-chloro-4-N-(2-fluoroethyl)pyrimidine-2,4-diamine
CID 130505088
3-[2-[(3-amino-5-chloro-4-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 114285886
5-chloro-4-N-[2-[cyclopropyl(methyl)amino]ethyl]pyrimidine-2,4-diamine
CID 80823116
3-[(2-amino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylpropanamide
CID 80819921
3-[2-[(6-amino-3-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83116884
3-[2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
CID 83117234
5-chloro-4-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 106424263
3-[(2-amino-5-chloropyrimidin-4-yl)amino]-2,2-dimethylpropan-1-ol
CID 115366556

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea (CID 83118129) is 3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1nc(N)ncc1Cl.
What is the InChIKey of 3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is HOCOGBDNZRSLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN6O/c1-16(2)9(17)13-4-3-12-7-6(10)5-14-8(11)15-7/h5H,3-4H2,1-2H3,(H,13,17)(H3,11,12,14,15).
What are the key properties of 3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 258.71 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83118129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).