4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride

C20H20ClN5O3 — CID 135186030

IUPAC4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride
SMILESCl.NCc1cc(NCc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)ncn1
InChIInChI=1S/C20H19N5O3.ClH/c21-10-17-9-18(24-12-23-17)22-11-13-2-1-3-15(8-13)19(26)25-16-6-4-14(5-7-16)20(27)28;/h1-9,12H,10-11,21H2,(H,25,26)(H,27,28)(H,22,23,24);1H
InChIKeyPXIVHOITXGTMIY-UHFFFAOYSA-N
MW413.87 g/mol
LogP2.92
Rot. Bonds7

About 4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride

4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride (PubChem CID 135186030) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride
PubChem CID135186030
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride
SMILESCl.NCc1cc(NCc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)ncn1
InChIInChI=1S/C20H19N5O3.ClH/c21-10-17-9-18(24-12-23-17)22-11-13-2-1-3-15(8-13)19(26)25-16-6-4-14(5-7-16)20(27)28;/h1-9,12H,10-11,21H2,(H,25,26)(H,27,28)(H,22,23,24);1H
InChIKeyPXIVHOITXGTMIY-UHFFFAOYSA-N
XLogP2.92
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride (CID 135186030) is 4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride is Cl.NCc1cc(NCc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)ncn1.
What is the InChIKey of 4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride?
The InChIKey is PXIVHOITXGTMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3.ClH/c21-10-17-9-18(24-12-23-17)22-11-13-2-1-3-15(8-13)19(26)25-16-6-4-14(5-7-16)20(27)28;/h1-9,12H,10-11,21H2,(H,25,26)(H,27,28)(H,22,23,24);1H.
What are the key properties of 4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride?
4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride has a molecular weight of 413.87 g/mol, XLogP of 2.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[[6-(aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 135186030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).