1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea

C23H21ClN6O2 — CID 122195681

IUPAC1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
InChIInChI=1S/C23H21ClN6O2/c1-2-25-23(31)30-15-6-8-20-18(11-15)22(28-14-27-20)29-16-7-9-21(19(24)12-16)32-13-17-5-3-4-10-26-17/h3-12,14H,2,13H2,1H3,(H2,25,30,31)(H,27,28,29)
InChIKeySTQXJADJAGHYFB-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.14
Rot. Bonds7

About 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea

1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea (PubChem CID 122195681) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea
PubChem CID122195681
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
InChIInChI=1S/C23H21ClN6O2/c1-2-25-23(31)30-15-6-8-20-18(11-15)22(28-14-27-20)29-16-7-9-21(19(24)12-16)32-13-17-5-3-4-10-26-17/h3-12,14H,2,13H2,1H3,(H2,25,30,31)(H,27,28,29)
InChIKeySTQXJADJAGHYFB-UHFFFAOYSA-N
XLogP5.14
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea?
The IUPAC name of 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea (CID 122195681) is 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea.
What is the SMILES notation for 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea?
The canonical SMILES for 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea is CCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1.
What is the InChIKey of 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea?
The InChIKey is STQXJADJAGHYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-2-25-23(31)30-15-6-8-20-18(11-15)22(28-14-27-20)29-16-7-9-21(19(24)12-16)32-13-17-5-3-4-10-26-17/h3-12,14H,2,13H2,1H3,(H2,25,30,31)(H,27,28,29).
What are the key properties of 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea?
1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea has a molecular weight of 448.91 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-3-ethylurea is sourced from PubChem (CID 122195681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).