4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

C20H22N4O2 — CID 112886137

IUPAC4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C20H22N4O2/c1-25-15-5-13-21-19-12-14-22-20(24-19)23-16-8-10-18(11-9-16)26-17-6-3-2-4-7-17/h2-4,6-12,14H,5,13,15H2,1H3,(H2,21,22,23,24)
InChIKeyWEFOMYWAFKFWHR-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.46
Rot. Bonds9

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

4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112886137) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
PubChem CID112886137
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C20H22N4O2/c1-25-15-5-13-21-19-12-14-22-20(24-19)23-16-8-10-18(11-9-16)26-17-6-3-2-4-7-17/h2-4,6-12,14H,5,13,15H2,1H3,(H2,21,22,23,24)
InChIKeyWEFOMYWAFKFWHR-UHFFFAOYSA-N
XLogP4.46
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-methoxyethyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112885806
2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886110
4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887704
2-N-(3-methoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886107
2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886076
2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883119
4-N-(2-phenoxyethyl)-2-N-phenylpyrimidine-2,4-diamine
CID 117083720
4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883295
3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943993
4-N-(4-ethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886293
4-N-[(2-methoxyphenyl)methyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112892223
2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882615

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (CID 112886137) is 4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is COCCCNc1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is WEFOMYWAFKFWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-25-15-5-13-21-19-12-14-22-20(24-19)23-16-8-10-18(11-9-16)26-17-6-3-2-4-7-17/h2-4,6-12,14H,5,13,15H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 350.42 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112886137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).