4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine

C14H17Cl2N5O — CID 22546817

IUPAC4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
SMILESCOCCCNc1ncnc(Nc2ccc(Cl)c(Cl)c2)c1N
InChIInChI=1S/C14H17Cl2N5O/c1-22-6-2-5-18-13-12(17)14(20-8-19-13)21-9-3-4-10(15)11(16)7-9/h3-4,7-8H,2,5-6,17H2,1H3,(H2,18,19,20,21)
InChIKeyUBMSTEYPEGIBSH-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.56
Rot. Bonds7

About 4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine

4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine (PubChem CID 22546817) has the molecular formula C14H17Cl2N5O and a molecular weight of 342.23 g/mol. Its IUPAC name is 4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
PubChem CID22546817
Molecular FormulaC14H17Cl2N5O
Molecular Weight342.23 g/mol
Exact Mass341.08
IUPAC Name4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
SMILESCOCCCNc1ncnc(Nc2ccc(Cl)c(Cl)c2)c1N
InChIInChI=1S/C14H17Cl2N5O/c1-22-6-2-5-18-13-12(17)14(20-8-19-13)21-9-3-4-10(15)11(16)7-9/h3-4,7-8H,2,5-6,17H2,1H3,(H2,18,19,20,21)
InChIKeyUBMSTEYPEGIBSH-UHFFFAOYSA-N
XLogP3.56
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[5-amino-6-(3-methoxypropylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19144248
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
4-N-(3-methoxypropyl)quinazoline-4,7-diamine
CID 65337295
4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
CID 22547276
6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544891
6-N-benzyl-4-N-(3-chloro-4-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546566
4-N-(3,4-dichlorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546939
4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135400
4-N-(3-methoxypropyl)-5-methylpyrimidine-4,6-diamine
CID 80772369
4-N-(3,4-dichlorophenyl)-5-ethylpyrimidine-4,6-diamine
CID 80769140
5-chloro-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 114049792

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine (CID 22546817) is 4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine is COCCCNc1ncnc(Nc2ccc(Cl)c(Cl)c2)c1N.
What is the InChIKey of 4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine?
The InChIKey is UBMSTEYPEGIBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5O/c1-22-6-2-5-18-13-12(17)14(20-8-19-13)21-9-3-4-10(15)11(16)7-9/h3-4,7-8H,2,5-6,17H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine?
4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine has a molecular weight of 342.23 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dichlorophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22546817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).