2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine

C19H18N4O — CID 112882615

IUPAC2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C19H18N4O/c1-2-13-20-18-12-14-21-19(23-18)22-15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h2-12,14H,1,13H2,(H2,20,21,22,23)
InChIKeyZDULRNNJUMNXAU-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.61
Rot. Bonds7

About 2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine

2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112882615) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112882615
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C19H18N4O/c1-2-13-20-18-12-14-21-19(23-18)22-15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h2-12,14H,1,13H2,(H2,20,21,22,23)
InChIKeyZDULRNNJUMNXAU-UHFFFAOYSA-N
XLogP4.61
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883295
4-N-(2-methoxyethyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112885806
4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887704
2-N-(4-phenoxyphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893518
4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112886137
2-N-(4-fluorophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112903553
4-N-[(2-methoxyphenyl)methyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112892223
2-N-[2-(dimethylamino)ethyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887236
ethyl 4-[[4-(prop-2-enylamino)pyrimidin-2-yl]amino]benzoate
CID 112882627
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883119
2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882580

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine (CID 112882615) is 2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is ZDULRNNJUMNXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-2-13-20-18-12-14-21-19(23-18)22-15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h2-12,14H,1,13H2,(H2,20,21,22,23).
What are the key properties of 2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 318.38 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112882615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).