3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile

C12H18ClN5O — CID 62864991

IUPAC3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile
SMILESCCCOc1nc(Cl)nc(N(CC)CC(C)C#N)n1
InChIInChI=1S/C12H18ClN5O/c1-4-6-19-12-16-10(13)15-11(17-12)18(5-2)8-9(3)7-14/h9H,4-6,8H2,1-3H3
InChIKeyLKQMIPPDGVBMJP-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.30
Rot. Bonds7

About 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile

3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile (PubChem CID 62864991) has the molecular formula C12H18ClN5O and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile
PubChem CID62864991
Molecular FormulaC12H18ClN5O
Molecular Weight283.76 g/mol
Exact Mass283.12
IUPAC Name3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile
SMILESCCCOc1nc(Cl)nc(N(CC)CC(C)C#N)n1
InChIInChI=1S/C12H18ClN5O/c1-4-6-19-12-16-10(13)15-11(17-12)18(5-2)8-9(3)7-14/h9H,4-6,8H2,1-3H3
InChIKeyLKQMIPPDGVBMJP-UHFFFAOYSA-N
XLogP2.30
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile 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-[ethyl-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile
CID 80806832
4-chloro-N,N-diethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-amine
CID 104561349
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-propan-2-ylamino]propan-1-ol
CID 62864995
2-N-ethyl-2-N-(2-methylbutyl)-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80850266
3-[(5-amino-6-propoxy-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 54988134
6-chloro-2-N,4-N,4-N-triethyl-2-N-(2-methylpropyl)-1,3,5-triazine-2,4-diamine
CID 62864543
2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-propan-2-ylamino]acetamide
CID 55124911
N-ethyl-4-hydrazinyl-N-(2-methylbutyl)-6-propoxy-1,3,5-triazin-2-amine
CID 80930026
2-N,4-N-diethyl-2-N-(2-methylbutyl)-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80835269
4-chloro-6-ethoxy-N-(2-methoxyethyl)-N-(2-methylpropyl)-1,3,5-triazin-2-amine
CID 62858546
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile
CID 62983233
4-chloro-6-[2-[cyclopropyl(methyl)amino]ethoxy]-N,N-diethyl-1,3,5-triazin-2-amine
CID 102739995

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile (CID 62864991) is 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile is CCCOc1nc(Cl)nc(N(CC)CC(C)C#N)n1.
What is the InChIKey of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile?
The InChIKey is LKQMIPPDGVBMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O/c1-4-6-19-12-16-10(13)15-11(17-12)18(5-2)8-9(3)7-14/h9H,4-6,8H2,1-3H3.
What are the key properties of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile?
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile has a molecular weight of 283.76 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62864991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).