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SIQAMGKXKZACQL-UHFFFAOYSA-N

C20H16ClN3O2 — CID 56968470

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2Cl)nc1
InChIInChI=1S/C20H16ClN3O2/c21-17-4-2-1-3-15(17)19-22-10-14(11-23-19)24-18-8-7-13(12-5-6-12)9-16(18)20(25)26/h1-4,7-12,24H,5-6H2,(H,25,26)
InChIKeySIQAMGKXKZACQL-UHFFFAOYSA-N
MW365.82 g/mol
LogP5.12
Rot. Bonds5

About SIQAMGKXKZACQL-UHFFFAOYSA-N

SIQAMGKXKZACQL-UHFFFAOYSA-N (PubChem CID 56968470) has the molecular formula C20H16ClN3O2 and a molecular weight of 365.82 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid.

Molecular Properties

Compound NameSIQAMGKXKZACQL-UHFFFAOYSA-N
PubChem CID56968470
Molecular FormulaC20H16ClN3O2
Molecular Weight365.82 g/mol
Exact Mass365.09
IUPAC Name2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2Cl)nc1
InChIInChI=1S/C20H16ClN3O2/c21-17-4-2-1-3-15(17)19-22-10-14(11-23-19)24-18-8-7-13(12-5-6-12)9-16(18)20(25)26/h1-4,7-12,24H,5-6H2,(H,25,26)
InChIKeySIQAMGKXKZACQL-UHFFFAOYSA-N
XLogP5.12
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.82
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of SIQAMGKXKZACQL-UHFFFAOYSA-N?
The IUPAC name of SIQAMGKXKZACQL-UHFFFAOYSA-N (CID 56968470) is 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid.
What is the SMILES notation for SIQAMGKXKZACQL-UHFFFAOYSA-N?
The canonical SMILES for SIQAMGKXKZACQL-UHFFFAOYSA-N is O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2Cl)nc1.
What is the InChIKey of SIQAMGKXKZACQL-UHFFFAOYSA-N?
The InChIKey is SIQAMGKXKZACQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2/c21-17-4-2-1-3-15(17)19-22-10-14(11-23-19)24-18-8-7-13(12-5-6-12)9-16(18)20(25)26/h1-4,7-12,24H,5-6H2,(H,25,26).
What are the key properties of SIQAMGKXKZACQL-UHFFFAOYSA-N?
SIQAMGKXKZACQL-UHFFFAOYSA-N has a molecular weight of 365.82 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for SIQAMGKXKZACQL-UHFFFAOYSA-N is sourced from PubChem (CID 56968470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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