2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine

C22H23N3O2 — CID 16749324

IUPAC2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(-c2nccc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)16-6-4-15(5-7-16)21-23-11-10-20(25-21)24-17-8-9-18-19(14-17)27-13-12-26-18/h4-11,14H,12-13H2,1-3H3,(H,23,24,25)
InChIKeyBWPOBKXLTHYPNE-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.96
Rot. Bonds3

About 2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine

2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine (PubChem CID 16749324) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine
PubChem CID16749324
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(-c2nccc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)16-6-4-15(5-7-16)21-23-11-10-20(25-21)24-17-8-9-18-19(14-17)27-13-12-26-18/h4-11,14H,12-13H2,1-3H3,(H,23,24,25)
InChIKeyBWPOBKXLTHYPNE-UHFFFAOYSA-N
XLogP4.96
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 2808988
Src Kinase Inhibitor I
CID 1474853
6-methoxy-N-(3-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330170
6-methoxy-N-(4-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330172
Pyrazolo[1,5-b]pyridazine deriv. 91
CID 6539433
6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine
CID 10406294
Pyrimidine derivative, 73
CID 10429408
N*1*-{5-[2-(3,4,5-Trimethoxy-phenylamino)-pyrimidin-4-yl]-pyridin-2-yl}-ethane-1,2-diamine
CID 15550318
4-(2-Anilinopyridin-3-Yl)-N-(3,4,5-Trimethoxyphenyl)-1,3,5-Triazin-2-Amine
CID 16040288
4-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
CID 16749540
6-Methoxy-7-[2-(Quinolin-2-Yl)ethoxy]quinazoline
CID 24945787
N~6~-(3,4-Dimethoxyphenyl)-2-(Morpholin-4-Yl)-4,5'-Bipyrimidine-2',6-Diamine
CID 59507470

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine?
The IUPAC name of 2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine (CID 16749324) is 2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine is CC(C)(C)c1ccc(-c2nccc(Nc3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine?
The InChIKey is BWPOBKXLTHYPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-22(2,3)16-6-4-15(5-7-16)21-23-11-10-20(25-21)24-17-8-9-18-19(14-17)27-13-12-26-18/h4-11,14H,12-13H2,1-3H3,(H,23,24,25).
What are the key properties of 2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine?
2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine has a molecular weight of 361.45 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 16749324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).