1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea

C23H26N6O3 — CID 122296656

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)nc(C)n1
InChIInChI=1S/C23H26N6O3/c1-4-29(5-2)22-13-21(24-15(3)25-22)26-16-6-8-17(9-7-16)27-23(30)28-18-10-11-19-20(12-18)32-14-31-19/h6-13H,4-5,14H2,1-3H3,(H,24,25,26)(H2,27,28,30)
InChIKeyKCCCVDCUTJPFIT-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.75
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122296656) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
PubChem CID122296656
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)nc(C)n1
InChIInChI=1S/C23H26N6O3/c1-4-29(5-2)22-13-21(24-15(3)25-22)26-16-6-8-17(9-7-16)27-23(30)28-18-10-11-19-20(12-18)32-14-31-19/h6-13H,4-5,14H2,1-3H3,(H,24,25,26)(H2,27,28,30)
InChIKeyKCCCVDCUTJPFIT-UHFFFAOYSA-N
XLogP4.75
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 50748175
1-(1,3-benzodioxol-5-yl)-3-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316653
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122296700
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,5-dimethylbenzamide
CID 122296625
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea
CID 122296675
2-cyclopentyl-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 122296738
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzamide
CID 122296595
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
CID 122296737
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122296853
3-cyclopentyl-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]propanamide
CID 122296736

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea (CID 122296656) is 1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea is CCN(CC)c1cc(Nc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)nc(C)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is KCCCVDCUTJPFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-4-29(5-2)22-13-21(24-15(3)25-22)26-16-6-8-17(9-7-16)27-23(30)28-18-10-11-19-20(12-18)32-14-31-19/h6-13H,4-5,14H2,1-3H3,(H,24,25,26)(H2,27,28,30).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 434.50 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122296656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).