4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine

C17H24N4O — CID 112882836

IUPAC4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCCCCNc1ccnc(NCCc2ccc(OC)cc2)n1
InChIInChI=1S/C17H24N4O/c1-3-4-11-18-16-10-13-20-17(21-16)19-12-9-14-5-7-15(22-2)8-6-14/h5-8,10,13H,3-4,9,11-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyMXUBXZDPKRHYSM-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.35
Rot. Bonds9

About 4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine

4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112882836) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID112882836
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCCCCNc1ccnc(NCCc2ccc(OC)cc2)n1
InChIInChI=1S/C17H24N4O/c1-3-4-11-18-16-10-13-20-17(21-16)19-12-9-14-5-7-15(22-2)8-6-14/h5-8,10,13H,3-4,9,11-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyMXUBXZDPKRHYSM-UHFFFAOYSA-N
XLogP3.35
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine 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

2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112883016
4-N-butyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112882830
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
4-N-[2-(4-methoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893825
4-[2-[[4-(butylamino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 112882844
4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine
CID 112894692
4-[2-[[2-(butylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112883036
4-N-butan-2-yl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112883512
4-N-(3-methoxyphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895526
4-[2-[[2-(propylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 80797099
2-N-[(2-chlorophenyl)methyl]-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112891782
2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 117083919

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (CID 112882836) is 4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is CCCCNc1ccnc(NCCc2ccc(OC)cc2)n1.
What is the InChIKey of 4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is MXUBXZDPKRHYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-3-4-11-18-16-10-13-20-17(21-16)19-12-9-14-5-7-15(22-2)8-6-14/h5-8,10,13H,3-4,9,11-12H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 300.41 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112882836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).