3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea

C12H21ClN6O — CID 83118369

IUPAC3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
SMILESCCCNc1ncc(Cl)c(NCCNC(=O)N(C)C)n1
InChIInChI=1S/C12H21ClN6O/c1-4-5-15-11-17-8-9(13)10(18-11)14-6-7-16-12(20)19(2)3/h8H,4-7H2,1-3H3,(H,16,20)(H2,14,15,17,18)
InChIKeyFUZXGVXSICWASN-UHFFFAOYSA-N
MW300.79 g/mol
LogP1.63
Rot. Bonds7

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

3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea (PubChem CID 83118369) has the molecular formula C12H21ClN6O and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
PubChem CID83118369
Molecular FormulaC12H21ClN6O
Molecular Weight300.79 g/mol
Exact Mass300.15
IUPAC Name3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
SMILESCCCNc1ncc(Cl)c(NCCNC(=O)N(C)C)n1
InChIInChI=1S/C12H21ClN6O/c1-4-5-15-11-17-8-9(13)10(18-11)14-6-7-16-12(20)19(2)3/h8H,4-7H2,1-3H3,(H,16,20)(H2,14,15,17,18)
InChIKeyFUZXGVXSICWASN-UHFFFAOYSA-N
XLogP1.63
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
CID 83118129
methyl 2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80777905
5-chloro-4-N-[3-[methyl(propan-2-yl)amino]propyl]-2-N-propylpyrimidine-2,4-diamine
CID 106042072
5-chloro-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565369
5-chloro-4-N-(2-methoxyethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80765635
5-chloro-4-N-[2-(2-methoxyethoxy)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80814220
3-[2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea
CID 83117722
5-chloro-4-N-(3-ethylpentan-3-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80841619
2-[2-(dimethylcarbamoylamino)ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83184782
1-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylpentan-2-ol
CID 106296292
2-[5-chloro-2-(propylamino)pyrimidin-4-yl]sulfanyl-N,N-dimethylacetamide
CID 114235213
2-[[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]methyl]-2-ethylbutan-1-ol
CID 106258279

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea (CID 83118369) is 3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea is CCCNc1ncc(Cl)c(NCCNC(=O)N(C)C)n1.
What is the InChIKey of 3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea?
The InChIKey is FUZXGVXSICWASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN6O/c1-4-5-15-11-17-8-9(13)10(18-11)14-6-7-16-12(20)19(2)3/h8H,4-7H2,1-3H3,(H,16,20)(H2,14,15,17,18).
What are the key properties of 3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea?
3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea has a molecular weight of 300.79 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83118369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).