1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea

C24H21Cl2FN6OS — CID 118319452

IUPAC1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea
SMILESCC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2F)s1
InChIInChI=1S/C24H21Cl2FN6OS/c1-24(2,3)21-33-19(18-8-9-29-22(28)32-18)20(35-21)14-10-12(5-7-17(14)27)30-23(34)31-13-4-6-15(25)16(26)11-13/h4-11H,1-3H3,(H2,28,29,32)(H2,30,31,34)
InChIKeyLHTNOUPXRMLAMK-UHFFFAOYSA-N
MW531.44 g/mol
LogP7.24
Rot. Bonds4

About 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea

1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 118319452) has the molecular formula C24H21Cl2FN6OS and a molecular weight of 531.44 g/mol. Its IUPAC name is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea
PubChem CID118319452
Molecular FormulaC24H21Cl2FN6OS
Molecular Weight531.44 g/mol
Exact Mass530.09
IUPAC Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea
SMILESCC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2F)s1
InChIInChI=1S/C24H21Cl2FN6OS/c1-24(2,3)21-33-19(18-8-9-29-22(28)32-18)20(35-21)14-10-12(5-7-17(14)27)30-23(34)31-13-4-6-15(25)16(26)11-13/h4-11H,1-3H3,(H2,28,29,32)(H2,30,31,34)
InChIKeyLHTNOUPXRMLAMK-UHFFFAOYSA-N
XLogP7.24
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea (CID 118319452) is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea is CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2F)s1.
What is the InChIKey of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is LHTNOUPXRMLAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN6OS/c1-24(2,3)21-33-19(18-8-9-29-22(28)32-18)20(35-21)14-10-12(5-7-17(14)27)30-23(34)31-13-4-6-15(25)16(26)11-13/h4-11H,1-3H3,(H2,28,29,32)(H2,30,31,34).
What are the key properties of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea?
1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 531.44 g/mol, XLogP of 7.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-4-fluorophenyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 118319452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).