1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea

C23H26Cl2N6O2 — CID 24882503

IUPAC1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea
SMILESCCN(CC)CCOc1ccc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc1
InChIInChI=1S/C23H26Cl2N6O2/c1-3-31(4-2)12-13-33-17-10-8-16(9-11-17)28-20-14-21(27-15-26-20)29-23(32)30-22-18(24)6-5-7-19(22)25/h5-11,14-15H,3-4,12-13H2,1-2H3,(H3,26,27,28,29,30,32)
InChIKeyFOMAIMPXVLHOCI-UHFFFAOYSA-N
MW489.41 g/mol
LogP5.89
Rot. Bonds10

About 1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea

1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea (PubChem CID 24882503) has the molecular formula C23H26Cl2N6O2 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea
PubChem CID24882503
Molecular FormulaC23H26Cl2N6O2
Molecular Weight489.41 g/mol
Exact Mass488.15
IUPAC Name1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea
SMILESCCN(CC)CCOc1ccc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc1
InChIInChI=1S/C23H26Cl2N6O2/c1-3-31(4-2)12-13-33-17-10-8-16(9-11-17)28-20-14-21(27-15-26-20)29-23(32)30-22-18(24)6-5-7-19(22)25/h5-11,14-15H,3-4,12-13H2,1-2H3,(H3,26,27,28,29,30,32)
InChIKeyFOMAIMPXVLHOCI-UHFFFAOYSA-N
XLogP5.89
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea (CID 24882503) is 1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea is CCN(CC)CCOc1ccc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea?
The InChIKey is FOMAIMPXVLHOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N6O2/c1-3-31(4-2)12-13-33-17-10-8-16(9-11-17)28-20-14-21(27-15-26-20)29-23(32)30-22-18(24)6-5-7-19(22)25/h5-11,14-15H,3-4,12-13H2,1-2H3,(H3,26,27,28,29,30,32).
What are the key properties of 1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea?
1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea has a molecular weight of 489.41 g/mol, XLogP of 5.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-[6-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 24882503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).