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

C18H14ClN5O2 — CID 71499634

IUPAC4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
SMILESCl.N#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H13N5O2.ClH/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);1H
InChIKeyVRXNBGINIFALTQ-UHFFFAOYSA-N
MW367.80 g/mol
LogP3.96
Rot. Bonds5

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

4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride (PubChem CID 71499634) has the molecular formula C18H14ClN5O2 and a molecular weight of 367.80 g/mol. Its IUPAC name is 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
PubChem CID71499634
Molecular FormulaC18H14ClN5O2
Molecular Weight367.80 g/mol
Exact Mass367.08
IUPAC Name4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
SMILESCl.N#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H13N5O2.ClH/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);1H
InChIKeyVRXNBGINIFALTQ-UHFFFAOYSA-N
XLogP3.96
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 56587964
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
4-[[4-[2-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoic acid
CID 56587968
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194394
2-[[2-(2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112901878
2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112906449
2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112883798
2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906644
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112903264
4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193845

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride (CID 71499634) is 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride is Cl.N#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride?
The InChIKey is VRXNBGINIFALTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2.ClH/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);1H.
What are the key properties of 4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride?
4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride has a molecular weight of 367.80 g/mol, XLogP of 3.96, 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;hydrochloride is sourced from PubChem (CID 71499634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).