1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea

C22H24N6O3 — CID 50748175

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(Nc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc(N(C)C)n1
InChIInChI=1S/C22H24N6O3/c1-14-23-20(13-21(24-14)28(2)3)25-15-4-6-16(7-5-15)26-22(29)27-17-8-9-18-19(12-17)31-11-10-30-18/h4-9,12-13H,10-11H2,1-3H3,(H,23,24,25)(H2,26,27,29)
InChIKeyCQNRATYWCRKPQB-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.01
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea (PubChem CID 50748175) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
PubChem CID50748175
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(Nc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc(N(C)C)n1
InChIInChI=1S/C22H24N6O3/c1-14-23-20(13-21(24-14)28(2)3)25-15-4-6-16(7-5-15)26-22(29)27-17-8-9-18-19(12-17)31-11-10-30-18/h4-9,12-13H,10-11H2,1-3H3,(H,23,24,25)(H2,26,27,29)
InChIKeyCQNRATYWCRKPQB-UHFFFAOYSA-N
XLogP4.01
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122296656
1-(3-chloro-4-methylphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122296300
1-(3-chlorophenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 50748072
1-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)urea
CID 50748093
1-(1,3-benzodioxol-5-yl)-3-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316653
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropanamide
CID 50748403
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849103
N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931544
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849965
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316268
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849463
4-tert-butyl-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 50748478

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea (CID 50748175) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea is Cc1nc(Nc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc(N(C)C)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is CQNRATYWCRKPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-14-23-20(13-21(24-14)28(2)3)25-15-4-6-16(7-5-15)26-22(29)27-17-8-9-18-19(12-17)31-11-10-30-18/h4-9,12-13H,10-11H2,1-3H3,(H,23,24,25)(H2,26,27,29).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 420.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 50748175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).