4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid

C18H13N5O2 — CID 56587965

IUPAC4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESN#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23)
InChIKeyMEKVNSMGVQRYJI-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.53
Rot. Bonds5

About 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid

4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 56587965) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID56587965
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESN#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23)
InChIKeyMEKVNSMGVQRYJI-UHFFFAOYSA-N
XLogP3.53
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid (CID 56587965) is 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid is N#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is MEKVNSMGVQRYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 331.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 56587965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).