1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one

C26H23ClF2N6OS — CID 90326638

IUPAC1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one
SMILESCC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(N3CCN(c4ccc(F)c(Cl)c4)C3=O)c2F)s1
InChIInChI=1S/C26H23ClF2N6OS/c1-26(2,3)23-33-21(18-9-10-31-24(30)32-18)22(37-23)15-5-4-6-19(20(15)29)35-12-11-34(25(35)36)14-7-8-17(28)16(27)13-14/h4-10,13H,11-12H2,1-3H3,(H2,30,31,32)
InChIKeyMJPIGCSOAMJBQC-UHFFFAOYSA-N
MW541.03 g/mol
LogP6.53
Rot. Bonds4

About 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one

1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one (PubChem CID 90326638) has the molecular formula C26H23ClF2N6OS and a molecular weight of 541.03 g/mol. Its IUPAC name is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one
PubChem CID90326638
Molecular FormulaC26H23ClF2N6OS
Molecular Weight541.03 g/mol
Exact Mass540.13
IUPAC Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one
SMILESCC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(N3CCN(c4ccc(F)c(Cl)c4)C3=O)c2F)s1
InChIInChI=1S/C26H23ClF2N6OS/c1-26(2,3)23-33-21(18-9-10-31-24(30)32-18)22(37-23)15-5-4-6-19(20(15)29)35-12-11-34(25(35)36)14-7-8-17(28)16(27)13-14/h4-10,13H,11-12H2,1-3H3,(H2,30,31,32)
InChIKeyMJPIGCSOAMJBQC-UHFFFAOYSA-N
XLogP6.53
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one with MolForge

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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]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one?
The IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one (CID 90326638) is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one.
What is the SMILES notation for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one?
The canonical SMILES for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one is CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(N3CCN(c4ccc(F)c(Cl)c4)C3=O)c2F)s1.
What is the InChIKey of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one?
The InChIKey is MJPIGCSOAMJBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N6OS/c1-26(2,3)23-33-21(18-9-10-31-24(30)32-18)22(37-23)15-5-4-6-19(20(15)29)35-12-11-34(25(35)36)14-7-8-17(28)16(27)13-14/h4-10,13H,11-12H2,1-3H3,(H2,30,31,32).
What are the key properties of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one?
1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one has a molecular weight of 541.03 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 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]-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)imidazolidin-2-one is sourced from PubChem (CID 90326638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).