ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate

C23H25ClFN5O4 — CID 45274101

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NC(COC)COC)c1
InChIInChI=1S/C23H25ClFN5O4/c1-4-34-22(31)15-7-14(9-26-10-15)18-11-27-23(29-16-5-6-20(25)19(24)8-16)30-21(18)28-17(12-32-2)13-33-3/h5-11,17H,4,12-13H2,1-3H3,(H2,27,28,29,30)
InChIKeyWDUGARDGYRFNBT-UHFFFAOYSA-N
MW489.94 g/mol
LogP4.32
Rot. Bonds11

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 45274101) has the molecular formula C23H25ClFN5O4 and a molecular weight of 489.94 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID45274101
Molecular FormulaC23H25ClFN5O4
Molecular Weight489.94 g/mol
Exact Mass489.16
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NC(COC)COC)c1
InChIInChI=1S/C23H25ClFN5O4/c1-4-34-22(31)15-7-14(9-26-10-15)18-11-27-23(29-16-5-6-20(25)19(24)8-16)30-21(18)28-17(12-32-2)13-33-3/h5-11,17H,4,12-13H2,1-3H3,(H2,27,28,29,30)
InChIKeyWDUGARDGYRFNBT-UHFFFAOYSA-N
XLogP4.32
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate (CID 45274101) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NC(COC)COC)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is WDUGARDGYRFNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O4/c1-4-34-22(31)15-7-14(9-26-10-15)18-11-27-23(29-16-5-6-20(25)19(24)8-16)30-21(18)28-17(12-32-2)13-33-3/h5-11,17H,4,12-13H2,1-3H3,(H2,27,28,29,30).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 489.94 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1,3-dimethoxypropan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 45274101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).