4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine

C16H20Cl2N4O — CID 112886247

IUPAC4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1nccc(NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H20Cl2N4O/c1-23-10-2-7-20-16-21-9-6-15(22-16)19-8-5-12-3-4-13(17)11-14(12)18/h3-4,6,9,11H,2,5,7-8,10H2,1H3,(H2,19,20,21,22)
InChIKeyXGKXCKXWLNBLKW-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.89
Rot. Bonds9

About 4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine

4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine (PubChem CID 112886247) has the molecular formula C16H20Cl2N4O and a molecular weight of 355.27 g/mol. Its IUPAC name is 4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
PubChem CID112886247
Molecular FormulaC16H20Cl2N4O
Molecular Weight355.27 g/mol
Exact Mass354.10
IUPAC Name4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1nccc(NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H20Cl2N4O/c1-23-10-2-7-20-16-21-9-6-15(22-16)19-8-5-12-3-4-13(17)11-14(12)18/h3-4,6,9,11H,2,5,7-8,10H2,1H3,(H2,19,20,21,22)
InChIKeyXGKXCKXWLNBLKW-UHFFFAOYSA-N
XLogP3.89
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(2,4-dichlorophenyl)ethyl]-4-N-propylpyrimidine-2,4-diamine
CID 112881814
N-[2-(2,4-dichlorophenyl)ethyl]-2-methylpyrimidin-4-amine
CID 62786205
4-chloro-N-(3-methoxypropyl)pyrimidin-2-amine
CID 154776272
N-[2-(2,4-dichlorophenyl)ethyl]-4-propan-2-yloxypyrimidin-2-amine
CID 115974417
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886032
2-hydrazinyl-N-(3-methoxypropyl)pyrimidin-4-amine
CID 80944536
2-chloro-N-(3-methoxypropyl)pyrimidin-4-amine
CID 62343653
4-N-(5-methoxypentyl)-2-N-propylpyrimidine-2,4-diamine
CID 114131267
4-N-(3-methoxypropyl)-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882663
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112885370
4-N-(2-methoxyethyl)-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885690
2-N-(2-methoxyethyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112885911

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine (CID 112886247) is 4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine is COCCCNc1nccc(NCCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The InChIKey is XGKXCKXWLNBLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O/c1-23-10-2-7-20-16-21-9-6-15(22-16)19-8-5-12-3-4-13(17)11-14(12)18/h3-4,6,9,11H,2,5,7-8,10H2,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine has a molecular weight of 355.27 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112886247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).