N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine

C22H22N4O2 — CID 112880026

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESc1ccc(-c2nc(Nc3ccc4c(c3)OCCO4)cc(N3CCCC3)n2)cc1
InChIInChI=1S/C22H22N4O2/c1-2-6-16(7-3-1)22-24-20(15-21(25-22)26-10-4-5-11-26)23-17-8-9-18-19(14-17)28-13-12-27-18/h1-3,6-9,14-15H,4-5,10-13H2,(H,23,24,25)
InChIKeyZXFGGNLGUDIRGQ-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.26
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 112880026) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID112880026
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESc1ccc(-c2nc(Nc3ccc4c(c3)OCCO4)cc(N3CCCC3)n2)cc1
InChIInChI=1S/C22H22N4O2/c1-2-6-16(7-3-1)22-24-20(15-21(25-22)26-10-4-5-11-26)23-17-8-9-18-19(14-17)28-13-12-27-18/h1-3,6-9,14-15H,4-5,10-13H2,(H,23,24,25)
InChIKeyZXFGGNLGUDIRGQ-UHFFFAOYSA-N
XLogP4.26
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-cyclopropyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylpyrimidine-4,6-diamine
CID 112879556
3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112880150
1-[4-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]ethanone
CID 112880138
N-(4-methylphenyl)-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880543
1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112881688
[6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852782
N-(3,4-dimethoxyphenyl)-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880581
5-methyl-N-(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)-1,2-oxazol-3-amine
CID 112880152
6-N-(1,3-benzodioxol-5-yl)-2-phenyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112879405
6-morpholin-4-yl-2-phenyl-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 112880558
2-phenyl-6-piperidin-1-yl-N-propan-2-ylpyrimidin-4-amine
CID 112879295
N-(3-chloro-4-methoxyphenyl)-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880572

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine (CID 112880026) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine is c1ccc(-c2nc(Nc3ccc4c(c3)OCCO4)cc(N3CCCC3)n2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is ZXFGGNLGUDIRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-2-6-16(7-3-1)22-24-20(15-21(25-22)26-10-4-5-11-26)23-17-8-9-18-19(14-17)28-13-12-27-18/h1-3,6-9,14-15H,4-5,10-13H2,(H,23,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 374.44 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 112880026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).