1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea

C17H26ClN7O3 — CID 134104245

IUPAC1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Cl)c(OCCCON2C(N)=NC(N)=NC2(C)C)c1
InChIInChI=1S/C17H26ClN7O3/c1-4-21-16(26)22-11-6-7-12(18)13(10-11)27-8-5-9-28-25-15(20)23-14(19)24-17(25,2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H2,21,22,26)(H4,19,20,23,24)
InChIKeyAWQOAQDKSVUXJU-UHFFFAOYSA-N
MW411.89 g/mol
LogP1.86
Rot. Bonds8

About 1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea

1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea (PubChem CID 134104245) has the molecular formula C17H26ClN7O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea
PubChem CID134104245
Molecular FormulaC17H26ClN7O3
Molecular Weight411.89 g/mol
Exact Mass411.18
IUPAC Name1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Cl)c(OCCCON2C(N)=NC(N)=NC2(C)C)c1
InChIInChI=1S/C17H26ClN7O3/c1-4-21-16(26)22-11-6-7-12(18)13(10-11)27-8-5-9-28-25-15(20)23-14(19)24-17(25,2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H2,21,22,26)(H4,19,20,23,24)
InChIKeyAWQOAQDKSVUXJU-UHFFFAOYSA-N
XLogP1.86
TPSA139.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea 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

N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide
CID 134104247
ethyl 4-[2-(2-chloro-5-methylphenoxy)ethylcarbamoylamino]benzoate
CID 112976938
1-(4-amino-3-methoxyphenyl)-3-butylurea
CID 61241787
1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea
CID 118123567
1-(3,4-dichlorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 5202458
1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976901
1-(2-butoxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 19187559
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976900
1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896754
tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
CID 163546426

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea (CID 134104245) is 1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(Cl)c(OCCCON2C(N)=NC(N)=NC2(C)C)c1.
What is the InChIKey of 1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea?
The InChIKey is AWQOAQDKSVUXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN7O3/c1-4-21-16(26)22-11-6-7-12(18)13(10-11)27-8-5-9-28-25-15(20)23-14(19)24-17(25,2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H2,21,22,26)(H4,19,20,23,24).
What are the key properties of 1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea?
1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea has a molecular weight of 411.89 g/mol, XLogP of 1.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea is sourced from PubChem (CID 134104245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).