1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

C23H24N6O4 — CID 44525945

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCOc1ccc(Nc2nccc(N3CCC(NC(=O)Nc4ccc5c(c4)OCO5)C3)n2)cc1
InChIInChI=1S/C23H24N6O4/c1-31-18-5-2-15(3-6-18)25-22-24-10-8-21(28-22)29-11-9-17(13-29)27-23(30)26-16-4-7-19-20(12-16)33-14-32-19/h2-8,10,12,17H,9,11,13-14H2,1H3,(H,24,25,28)(H2,26,27,30)
InChIKeyVZCYRGSRIUXUTC-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.36
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (PubChem CID 44525945) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
PubChem CID44525945
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCOc1ccc(Nc2nccc(N3CCC(NC(=O)Nc4ccc5c(c4)OCO5)C3)n2)cc1
InChIInChI=1S/C23H24N6O4/c1-31-18-5-2-15(3-6-18)25-22-24-10-8-21(28-22)29-11-9-17(13-29)27-23(30)26-16-4-7-19-20(12-16)33-14-32-19/h2-8,10,12,17H,9,11,13-14H2,1H3,(H,24,25,28)(H2,26,27,30)
InChIKeyVZCYRGSRIUXUTC-UHFFFAOYSA-N
XLogP3.36
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 44525933
1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 90597467
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 118002786
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564284
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545399
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
CID 118002787
N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 91888188
1-(4-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989106
(3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 30866144
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109199937
1-(3-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989093

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (CID 44525945) is 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is COc1ccc(Nc2nccc(N3CCC(NC(=O)Nc4ccc5c(c4)OCO5)C3)n2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The InChIKey is VZCYRGSRIUXUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-31-18-5-2-15(3-6-18)25-22-24-10-8-21(28-22)29-11-9-17(13-29)27-23(30)26-16-4-7-19-20(12-16)33-14-32-19/h2-8,10,12,17H,9,11,13-14H2,1H3,(H,24,25,28)(H2,26,27,30).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea has a molecular weight of 448.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 44525945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).