4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine

C16H22N4O3 — CID 112886297

IUPAC4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1nccc(Nc2cc(OC)ccc2OC)n1
InChIInChI=1S/C16H22N4O3/c1-21-10-4-8-17-16-18-9-7-15(20-16)19-13-11-12(22-2)5-6-14(13)23-3/h5-7,9,11H,4,8,10H2,1-3H3,(H2,17,18,19,20)
InChIKeyOLENPKZESBETCT-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.69
Rot. Bonds9

About 4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine

4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine (PubChem CID 112886297) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
PubChem CID112886297
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1nccc(Nc2cc(OC)ccc2OC)n1
InChIInChI=1S/C16H22N4O3/c1-21-10-4-8-17-16-18-9-7-15(20-16)19-13-11-12(22-2)5-6-14(13)23-3/h5-7,9,11H,4,8,10H2,1-3H3,(H2,17,18,19,20)
InChIKeyOLENPKZESBETCT-UHFFFAOYSA-N
XLogP2.69
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-N-(2,5-dimethoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943970
4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894629
2-N-(2,5-dimethoxyphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881863
2-N-(2,5-dimethoxyphenyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887682
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112904397
4-N-(2-bromophenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886323
4-N-(4-ethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886293
5-N-(2,5-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958784
2-(2,5-dimethoxyanilino)-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109167090
4-N-(2,4-dimethoxyphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899399
4-N-(2-methoxy-5-methylphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895305
2-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine
CID 112885905

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine (CID 112886297) is 4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine is COCCCNc1nccc(Nc2cc(OC)ccc2OC)n1.
What is the InChIKey of 4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The InChIKey is OLENPKZESBETCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-21-10-4-8-17-16-18-9-7-15(20-16)19-13-11-12(22-2)5-6-14(13)23-3/h5-7,9,11H,4,8,10H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine has a molecular weight of 318.38 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112886297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).