4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine

C17H22N4 — CID 112879638

IUPAC4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1cc(NC(C)(C)C)nc(-c2ccccc2)n1
InChIInChI=1S/C17H22N4/c1-5-11-18-14-12-15(21-17(2,3)4)20-16(19-14)13-9-7-6-8-10-13/h5-10,12H,1,11H2,2-4H3,(H2,18,19,20,21)
InChIKeyXOKKDHWRCGFZMI-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.95
Rot. Bonds5

About 4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine

4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine (PubChem CID 112879638) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
PubChem CID112879638
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1cc(NC(C)(C)C)nc(-c2ccccc2)n1
InChIInChI=1S/C17H22N4/c1-5-11-18-14-12-15(21-17(2,3)4)20-16(19-14)13-9-7-6-8-10-13/h5-10,12H,1,11H2,2-4H3,(H2,18,19,20,21)
InChIKeyXOKKDHWRCGFZMI-UHFFFAOYSA-N
XLogP3.95
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-tert-butyl-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867710
4-N-butan-2-yl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879574
4-N-(4-fluorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879656
2-phenyl-N-prop-2-enyl-6-pyridin-2-ylpyrimidin-4-amine
CID 4533537
2-phenyl-6-[[(R)-phenylsulfinyl]methyl]-N-prop-2-enylpyrimidin-4-amine
CID 11864206
N,2-diphenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852023
6-N-[2-(4-methoxyphenoxy)ethyl]-2-phenyl-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879637
4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879658
4-N-(3-methoxyphenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879665
2-phenyl-6-N-prop-2-enyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine
CID 112879695
methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112879681
4-N-(2,4-dimethoxyphenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879673

Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine (CID 112879638) is 4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine is C=CCNc1cc(NC(C)(C)C)nc(-c2ccccc2)n1.
What is the InChIKey of 4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
The InChIKey is XOKKDHWRCGFZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-5-11-18-14-12-15(21-17(2,3)4)20-16(19-14)13-9-7-6-8-10-13/h5-10,12H,1,11H2,2-4H3,(H2,18,19,20,21).
What are the key properties of 4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine has a molecular weight of 282.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine is sourced from PubChem (CID 112879638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).