6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone

C36H31Cl2N5O7 — CID 161154323

IUPAC6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)c1cc(-c2ccc(Cl)c(OC3CCOC3)c2)ncn1.O=C(O)c1cc(-c2ccc(Cl)c(OC3CCOC3)c2)ncn1
InChIInChI=1S/C21H18ClN3O3.C15H13ClN2O4/c22-17-4-3-15(9-21(17)28-16-5-7-27-12-16)18-10-19(25-13-24-18)20(26)8-14-2-1-6-23-11-14;16-11-2-1-9(5-14(11)22-10-3-4-21-7-10)12-6-13(15(19)20)18-8-17-12/h1-4,6,9-11,13,16H,5,7-8,12H2;1-2,5-6,8,10H,3-4,7H2,(H,19,20)
InChIKeyUPCBDRBUHOFDTQ-UHFFFAOYSA-N
MW716.58 g/mol
LogP6.45
Rot. Bonds10

About 6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone

6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone (PubChem CID 161154323) has the molecular formula C36H31Cl2N5O7 and a molecular weight of 716.58 g/mol. Its IUPAC name is 6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone
PubChem CID161154323
Molecular FormulaC36H31Cl2N5O7
Molecular Weight716.58 g/mol
Exact Mass715.16
IUPAC Name6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)c1cc(-c2ccc(Cl)c(OC3CCOC3)c2)ncn1.O=C(O)c1cc(-c2ccc(Cl)c(OC3CCOC3)c2)ncn1
InChIInChI=1S/C21H18ClN3O3.C15H13ClN2O4/c22-17-4-3-15(9-21(17)28-16-5-7-27-12-16)18-10-19(25-13-24-18)20(26)8-14-2-1-6-23-11-14;16-11-2-1-9(5-14(11)22-10-3-4-21-7-10)12-6-13(15(19)20)18-8-17-12/h1-4,6,9-11,13,16H,5,7-8,12H2;1-2,5-6,8,10H,3-4,7H2,(H,19,20)
InChIKeyUPCBDRBUHOFDTQ-UHFFFAOYSA-N
XLogP6.45
TPSA155.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.58
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone (CID 161154323) is 6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)c1cc(-c2ccc(Cl)c(OC3CCOC3)c2)ncn1.O=C(O)c1cc(-c2ccc(Cl)c(OC3CCOC3)c2)ncn1.
What is the InChIKey of 6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone?
The InChIKey is UPCBDRBUHOFDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3.C15H13ClN2O4/c22-17-4-3-15(9-21(17)28-16-5-7-27-12-16)18-10-19(25-13-24-18)20(26)8-14-2-1-6-23-11-14;16-11-2-1-9(5-14(11)22-10-3-4-21-7-10)12-6-13(15(19)20)18-8-17-12/h1-4,6,9-11,13,16H,5,7-8,12H2;1-2,5-6,8,10H,3-4,7H2,(H,19,20).
What are the key properties of 6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone?
6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone has a molecular weight of 716.58 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 161154323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).