methyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate

C21H17ClFN3O2 — CID 56967050

IUPACmethyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(Cl)ccc2F)nc1
InChIInChI=1S/C21H17ClFN3O2/c1-28-21(27)17-8-13(12-2-3-12)4-7-19(17)26-15-10-24-20(25-11-15)16-9-14(22)5-6-18(16)23/h4-12,26H,2-3H2,1H3
InChIKeyHOHHIDNVQFVBJC-UHFFFAOYSA-N
MW397.84 g/mol
LogP5.34
Rot. Bonds5

About methyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate

methyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate (PubChem CID 56967050) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is methyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate
PubChem CID56967050
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Namemethyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(Cl)ccc2F)nc1
InChIInChI=1S/C21H17ClFN3O2/c1-28-21(27)17-8-13(12-2-3-12)4-7-19(17)26-15-10-24-20(25-11-15)16-9-14(22)5-6-18(16)23/h4-12,26H,2-3H2,1H3
InChIKeyHOHHIDNVQFVBJC-UHFFFAOYSA-N
XLogP5.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.84
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate?
The IUPAC name of methyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate (CID 56967050) is methyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate.
What is the SMILES notation for methyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate?
The canonical SMILES for methyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate is COC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(Cl)ccc2F)nc1.
What is the InChIKey of methyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate?
The InChIKey is HOHHIDNVQFVBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-28-21(27)17-8-13(12-2-3-12)4-7-19(17)26-15-10-24-20(25-11-15)16-9-14(22)5-6-18(16)23/h4-12,26H,2-3H2,1H3.
What are the key properties of methyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate?
methyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate has a molecular weight of 397.84 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-chloro-2-fluorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate is sourced from PubChem (CID 56967050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).