1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea

C21H21ClN6O3 — CID 118596896

IUPAC1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)NC3CCOCC3)cn2)cc1
InChIInChI=1S/C21H21ClN6O3/c22-14-9-18(19(23)24-10-14)13-1-3-17(4-2-13)31-21-25-11-16(12-26-21)28-20(29)27-15-5-7-30-8-6-15/h1-4,9-12,15H,5-8H2,(H2,23,24)(H2,27,28,29)
InChIKeyKWGIDGGCDSDOGU-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.87
Rot. Bonds5

About 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea (PubChem CID 118596896) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea
PubChem CID118596896
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)NC3CCOCC3)cn2)cc1
InChIInChI=1S/C21H21ClN6O3/c22-14-9-18(19(23)24-10-14)13-1-3-17(4-2-13)31-21-25-11-16(12-26-21)28-20(29)27-15-5-7-30-8-6-15/h1-4,9-12,15H,5-8H2,(H2,23,24)(H2,27,28,29)
InChIKeyKWGIDGGCDSDOGU-UHFFFAOYSA-N
XLogP3.87
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea (CID 118596896) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea is Nc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)NC3CCOCC3)cn2)cc1.
What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea?
The InChIKey is KWGIDGGCDSDOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c22-14-9-18(19(23)24-10-14)13-1-3-17(4-2-13)31-21-25-11-16(12-26-21)28-20(29)27-15-5-7-30-8-6-15/h1-4,9-12,15H,5-8H2,(H2,23,24)(H2,27,28,29).
What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea?
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea has a molecular weight of 440.89 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 118596896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).