1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea

C24H22ClN7O4 — CID 66970513

IUPAC1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea
SMILESCNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(OC)cc(OC)c3)cc2Cl)n1
InChIInChI=1S/C24H22ClN7O4/c1-26-23-29-13-28-21(32-23)18-5-4-8-27-22(18)36-20-7-6-14(11-19(20)25)30-24(33)31-15-9-16(34-2)12-17(10-15)35-3/h4-13H,1-3H3,(H2,30,31,33)(H,26,28,29,32)
InChIKeySZBRHFKIZNKXQD-UHFFFAOYSA-N
MW507.94 g/mol
LogP5.08
Rot. Bonds8

About 1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea

1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea (PubChem CID 66970513) has the molecular formula C24H22ClN7O4 and a molecular weight of 507.94 g/mol. Its IUPAC name is 1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea
PubChem CID66970513
Molecular FormulaC24H22ClN7O4
Molecular Weight507.94 g/mol
Exact Mass507.14
IUPAC Name1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea
SMILESCNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(OC)cc(OC)c3)cc2Cl)n1
InChIInChI=1S/C24H22ClN7O4/c1-26-23-29-13-28-21(32-23)18-5-4-8-27-22(18)36-20-7-6-14(11-19(20)25)30-24(33)31-15-9-16(34-2)12-17(10-15)35-3/h4-13H,1-3H3,(H2,30,31,33)(H,26,28,29,32)
InChIKeySZBRHFKIZNKXQD-UHFFFAOYSA-N
XLogP5.08
TPSA132.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58587778
N-(3,5-dichlorophenyl)-4-methyl-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
CID 58587888
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea
CID 58397103
N-[3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 58587863
1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(2-methoxyphenyl)urea
CID 58396746
1-(3-chlorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58588398
N-[3-(1,1-difluoroprop-2-enoxy)phenyl]-4-fluoro-3-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
CID 148732299
1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58587973
1-tert-butyl-3-[3-methoxy-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58588499
2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58588172
1-(3-ethylphenyl)-3-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea
CID 58396292
1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-phenylurea
CID 58397000

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea?
The IUPAC name of 1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea (CID 66970513) is 1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea is CNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(OC)cc(OC)c3)cc2Cl)n1.
What is the InChIKey of 1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea?
The InChIKey is SZBRHFKIZNKXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O4/c1-26-23-29-13-28-21(32-23)18-5-4-8-27-22(18)36-20-7-6-14(11-19(20)25)30-24(33)31-15-9-16(34-2)12-17(10-15)35-3/h4-13H,1-3H3,(H2,30,31,33)(H,26,28,29,32).
What are the key properties of 1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea?
1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea has a molecular weight of 507.94 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]-3-(3,5-dimethoxyphenyl)urea is sourced from PubChem (CID 66970513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).