1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea

C25H22ClN7O4 — CID 155514134

IUPAC1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C25H22ClN7O4/c1-35-21-9-17(31-25(34)29-12-15-3-2-8-27-11-15)4-6-19(21)32-24-28-13-18(26)23(33-24)30-16-5-7-20-22(10-16)37-14-36-20/h2-11,13H,12,14H2,1H3,(H2,29,31,34)(H2,28,30,32,33)
InChIKeyDQZNNTJGJXSGPJ-UHFFFAOYSA-N
MW519.95 g/mol
LogP5.07
Rot. Bonds8

About 1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155514134) has the molecular formula C25H22ClN7O4 and a molecular weight of 519.95 g/mol. Its IUPAC name is 1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID155514134
Molecular FormulaC25H22ClN7O4
Molecular Weight519.95 g/mol
Exact Mass519.14
IUPAC Name1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C25H22ClN7O4/c1-35-21-9-17(31-25(34)29-12-15-3-2-8-27-11-15)4-6-19(21)32-24-28-13-18(26)23(33-24)30-16-5-7-20-22(10-16)37-14-36-20/h2-11,13H,12,14H2,1H3,(H2,29,31,34)(H2,28,30,32,33)
InChIKeyDQZNNTJGJXSGPJ-UHFFFAOYSA-N
XLogP5.07
TPSA131.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (CID 155514134) is 1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is DQZNNTJGJXSGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O4/c1-35-21-9-17(31-25(34)29-12-15-3-2-8-27-11-15)4-6-19(21)32-24-28-13-18(26)23(33-24)30-16-5-7-20-22(10-16)37-14-36-20/h2-11,13H,12,14H2,1H3,(H2,29,31,34)(H2,28,30,32,33).
What are the key properties of 1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 519.95 g/mol, XLogP of 5.07, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155514134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).