6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine

C17H22ClN3O — CID 13066830

IUPAC6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine
SMILESCc1ccccc1OCCCNc1ncnc(Cl)c1C(C)C
InChIInChI=1S/C17H22ClN3O/c1-12(2)15-16(18)20-11-21-17(15)19-9-6-10-22-14-8-5-4-7-13(14)3/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,19,20,21)
InChIKeyCQXFSNKECRWNPE-UHFFFAOYSA-N
MW319.84 g/mol
LogP4.44
Rot. Bonds7

About 6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine

6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine (PubChem CID 13066830) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is 6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine
PubChem CID13066830
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine
SMILESCc1ccccc1OCCCNc1ncnc(Cl)c1C(C)C
InChIInChI=1S/C17H22ClN3O/c1-12(2)15-16(18)20-11-21-17(15)19-9-6-10-22-14-8-5-4-7-13(14)3/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,19,20,21)
InChIKeyCQXFSNKECRWNPE-UHFFFAOYSA-N
XLogP4.44
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine 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

6-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]hexan-1-ol
CID 107854050
2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]ethyl carbamate
CID 83203057
methyl 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]propanoate
CID 55229687
6-chloro-N-[1-(2-methylphenyl)ethyl]-5-propan-2-ylpyrimidin-4-amine
CID 63729650
4-chloro-5-propan-2-yl-6-(2-propoxyphenoxy)pyrimidine
CID 63735708
6-chloro-N-(2-methoxypropyl)-5-propan-2-ylpyrimidin-4-amine
CID 102699925
6-chloro-5-ethyl-N-[2-(2-ethylphenoxy)ethyl]pyrimidin-4-amine
CID 13075482
6-chloro-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylpyrimidin-4-amine
CID 63729585
4-N-(3-methoxypropyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80772911
3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 63730180
6-chloro-N-[2-(difluoromethoxy)phenyl]-5-propan-2-ylpyrimidin-4-amine
CID 63734205
N-but-2-ynyl-6-chloro-5-propan-2-ylpyrimidin-4-amine
CID 106195802

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine (CID 13066830) is 6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine is Cc1ccccc1OCCCNc1ncnc(Cl)c1C(C)C.
What is the InChIKey of 6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is CQXFSNKECRWNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-12(2)15-16(18)20-11-21-17(15)19-9-6-10-22-14-8-5-4-7-13(14)3/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,19,20,21).
What are the key properties of 6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine?
6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 319.84 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 13066830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).