N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate

C44H44ClN11O5 — CID 158090885

IUPACN-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNc2ncccn2)cc1.Clc1ncccn1.Nc1ccccc1NC(=O)c1ccc(CNc2ncccn2)cc1
InChIInChI=1S/C18H17N5O.C13H13N3O2.C9H11NO2.C4H3ClN2/c19-15-4-1-2-5-16(15)23-17(24)14-8-6-13(7-9-14)12-22-18-20-10-3-11-21-18;1-18-12(17)11-5-3-10(4-6-11)9-16-13-14-7-2-8-15-13;1-12-9(11)8-4-2-7(6-10)3-5-8;5-4-6-2-1-3-7-4/h1-11H,12,19H2,(H,23,24)(H,20,21,22);2-8H,9H2,1H3,(H,14,15,16);2-5H,6,10H2,1H3;1-3H
InChIKeyFOBVKJCMSJQGNP-UHFFFAOYSA-N
MW842.36 g/mol
LogP6.86
Rot. Bonds11

About N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate

N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate (PubChem CID 158090885) has the molecular formula C44H44ClN11O5 and a molecular weight of 842.36 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate
PubChem CID158090885
Molecular FormulaC44H44ClN11O5
Molecular Weight842.36 g/mol
Exact Mass841.32
IUPAC NameN-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNc2ncccn2)cc1.Clc1ncccn1.Nc1ccccc1NC(=O)c1ccc(CNc2ncccn2)cc1
InChIInChI=1S/C18H17N5O.C13H13N3O2.C9H11NO2.C4H3ClN2/c19-15-4-1-2-5-16(15)23-17(24)14-8-6-13(7-9-14)12-22-18-20-10-3-11-21-18;1-18-12(17)11-5-3-10(4-6-11)9-16-13-14-7-2-8-15-13;1-12-9(11)8-4-2-7(6-10)3-5-8;5-4-6-2-1-3-7-4/h1-11H,12,19H2,(H,23,24)(H,20,21,22);2-8H,9H2,1H3,(H,14,15,16);2-5H,6,10H2,1H3;1-3H
InChIKeyFOBVKJCMSJQGNP-UHFFFAOYSA-N
XLogP6.86
TPSA235.14 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.36
LogP ≤ 56.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
CID 20786071
N-(2-aminophenyl)-4-((4-(6-(2-(methoxymethoxy)propan-2-yl)pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570854
methyl 4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoate
CID 44453955
Benzoic acid, 4-((2,3-dioxo-4-((4-(2-pyrimidinylamino)phenyl)methyl)-1-piperazinyl)methyl)-, methyl ester
CID 3060253
Methyl 4-(((4-(pyridin-3-yl)pyrimidin-2-yl)amino)methyl)benzoate
CID 20785943
Benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate
CID 73353595
Ethyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate
CID 156010914
Methyl 4-[({1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amino)methyl]benzoate
CID 45199544
Methyl 4-({[1-(pyrimidin-2-yl)piperidin-4-yl]methyl}carbamoyl)benzoate
CID 49687763
Methyl 4-[({4-methyl-3-[4-(pyridin-3-yl)pyrimidin-2-ylamino]phenyl}amino)methyl]benzoate
CID 42625734
Benzyl 4-(4-((2-(4-(ethoxycarbonyl)phenyl)pyrimidin-4-yl)amino)phenyl)piperazine-1-carboxylate
CID 129245160
Ethyl 4-(4-((4-(piperazin-1-yl)phenyl)amino)pyrimidin-2-yl)benzoate
CID 129245451

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate?
The IUPAC name of N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate (CID 158090885) is N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate.
What is the SMILES notation for N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate?
The canonical SMILES for N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate is COC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNc2ncccn2)cc1.Clc1ncccn1.Nc1ccccc1NC(=O)c1ccc(CNc2ncccn2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate?
The InChIKey is FOBVKJCMSJQGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O.C13H13N3O2.C9H11NO2.C4H3ClN2/c19-15-4-1-2-5-16(15)23-17(24)14-8-6-13(7-9-14)12-22-18-20-10-3-11-21-18;1-18-12(17)11-5-3-10(4-6-11)9-16-13-14-7-2-8-15-13;1-12-9(11)8-4-2-7(6-10)3-5-8;5-4-6-2-1-3-7-4/h1-11H,12,19H2,(H,23,24)(H,20,21,22);2-8H,9H2,1H3,(H,14,15,16);2-5H,6,10H2,1H3;1-3H.
What are the key properties of N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate?
N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate has a molecular weight of 842.36 g/mol, XLogP of 6.86, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;2-chloropyrimidine;methyl 4-(aminomethyl)benzoate;methyl 4-[(pyrimidin-2-ylamino)methyl]benzoate is sourced from PubChem (CID 158090885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).