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

C₂₅H₂₂ClN₇O₄ — CID 155514134

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 Name: 1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
• PubChem CID: 155514134
• Molecular Formula: C₂₅H₂₂ClN₇O₄
• Molecular Weight: 519.95 g/mol
• Exact Mass: 519.14
• IUPAC Name: 1-[4-[[4-(1,3-benzodioxol-5-ylamino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
• SMILES: COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)OCO3)n1
• InChI: 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)
• InChIKey: DQZNNTJGJXSGPJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 131.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.95
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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).

Sources

• PubChem CID 155514134 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.