5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine

C24H22ClFN4OS — CID 58688403

IUPAC5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCCOc1ccc(-c2cc(-c3cnc(NC(C)C)s3)nc(-c3ccccc3F)n2)c(Cl)c1
InChIInChI=1S/C24H22ClFN4OS/c1-4-31-15-9-10-16(18(25)11-15)20-12-21(22-13-27-24(32-22)28-14(2)3)30-23(29-20)17-7-5-6-8-19(17)26/h5-14H,4H2,1-3H3,(H,27,28)
InChIKeyHWYBNQHAKKZVDU-UHFFFAOYSA-N
MW468.99 g/mol
LogP6.95
Rot. Bonds7

About 5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine

5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 58688403) has the molecular formula C24H22ClFN4OS and a molecular weight of 468.99 g/mol. Its IUPAC name is 5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
PubChem CID58688403
Molecular FormulaC24H22ClFN4OS
Molecular Weight468.99 g/mol
Exact Mass468.12
IUPAC Name5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCCOc1ccc(-c2cc(-c3cnc(NC(C)C)s3)nc(-c3ccccc3F)n2)c(Cl)c1
InChIInChI=1S/C24H22ClFN4OS/c1-4-31-15-9-10-16(18(25)11-15)20-12-21(22-13-27-24(32-22)28-14(2)3)30-23(29-20)17-7-5-6-8-19(17)26/h5-14H,4H2,1-3H3,(H,27,28)
InChIKeyHWYBNQHAKKZVDU-UHFFFAOYSA-N
XLogP6.95
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The IUPAC name of 5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine (CID 58688403) is 5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine is CCOc1ccc(-c2cc(-c3cnc(NC(C)C)s3)nc(-c3ccccc3F)n2)c(Cl)c1.
What is the InChIKey of 5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The InChIKey is HWYBNQHAKKZVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4OS/c1-4-31-15-9-10-16(18(25)11-15)20-12-21(22-13-27-24(32-22)28-14(2)3)30-23(29-20)17-7-5-6-8-19(17)26/h5-14H,4H2,1-3H3,(H,27,28).
What are the key properties of 5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 468.99 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 58688403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).