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

C22H23N3O2 — CID 10406294

IUPAC6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)16-6-4-15(5-7-16)18-13-21(24-14-23-18)25-17-8-9-19-20(12-17)27-11-10-26-19/h4-9,12-14H,10-11H2,1-3H3,(H,23,24,25)
InChIKeyVLTDPHWBZLQDBR-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.96
Rot. Bonds3

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

6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine (PubChem CID 10406294) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine
PubChem CID10406294
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)16-6-4-15(5-7-16)18-13-21(24-14-23-18)25-17-8-9-19-20(12-17)27-11-10-26-19/h4-9,12-14H,10-11H2,1-3H3,(H,23,24,25)
InChIKeyVLTDPHWBZLQDBR-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

Erlotinib
CID 176870
Erlotinib Hydrochloride
CID 176871
Icotinib
CID 22024915
Whi-p131
CID 3794
6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
4-(3-Bromoanilino)-6,7-diethoxyquinazoline
CID 2857
6,7-dimethoxy-N-phenylquinazolin-4-amine
CID 3798
N-(3-Iodophyenyl)-6,7-dimethoxyoxy-4-quinazolina
CID 5328201
4-(3-Hydroxyanilino)-6,7-Dimethoxyquinazoline
CID 5687
Src Kinase Inhibitor I
CID 1474853
CP-373413
CID 16045730
6,7-dimethoxy-N-(3-(trifluoromethyl)phenyl)quinazolin-4-amine
CID 5328202

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine?
The IUPAC name of 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine (CID 10406294) is 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine?
The canonical SMILES for 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine is CC(C)(C)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine?
The InChIKey is VLTDPHWBZLQDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-22(2,3)16-6-4-15(5-7-16)18-13-21(24-14-23-18)25-17-8-9-19-20(12-17)27-11-10-26-19/h4-9,12-14H,10-11H2,1-3H3,(H,23,24,25).
What are the key properties of 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine?
6-(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 6-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 10406294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).