2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine

C18H19ClN8 — CID 140967082

IUPAC2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine
SMILESNC(N)=NCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C18H19ClN8/c19-13-2-1-3-14(11-13)26-18-25-7-5-15(27-18)12-4-6-22-16(10-12)23-8-9-24-17(20)21/h1-7,10-11H,8-9H2,(H,22,23)(H4,20,21,24)(H,25,26,27)
InChIKeyANYDIFAASZFQNB-UHFFFAOYSA-N
MW382.86 g/mol
LogP2.62
Rot. Bonds7

About 2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine

2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine (PubChem CID 140967082) has the molecular formula C18H19ClN8 and a molecular weight of 382.86 g/mol. Its IUPAC name is 2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine
PubChem CID140967082
Molecular FormulaC18H19ClN8
Molecular Weight382.86 g/mol
Exact Mass382.14
IUPAC Name2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine
SMILESNC(N)=NCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C18H19ClN8/c19-13-2-1-3-14(11-13)26-18-25-7-5-15(27-18)12-4-6-22-16(10-12)23-8-9-24-17(20)21/h1-7,10-11H,8-9H2,(H,22,23)(H4,20,21,24)(H,25,26,27)
InChIKeyANYDIFAASZFQNB-UHFFFAOYSA-N
XLogP2.62
TPSA127.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-4-[2-(2-propan-2-ylidenehydrazinyl)-4-pyridinyl]pyrimidin-2-amine
CID 142249187
4-[2-(aminomethyl)-4-pyridinyl]-N-(3-chlorophenyl)pyrimidin-2-amine
CID 67365498
N-(3-chlorophenyl)-4-(2-ethyl-4-pyridinyl)pyrimidin-2-amine
CID 67364353
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
CID 67365361
2-N-(3-chlorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881843
4-[2-(3-chloroanilino)-4-pyridinyl]-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine
CID 67389770
4-(2-butan-2-yloxy-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 16746118
3-[[4-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
CID 19689540
1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide
CID 19689591
N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine
CID 24986837
2-N-(3-chlorophenyl)-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 23652519
2-(3-chloroanilino)pyrimidine-4-carbothioamide
CID 107546376

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine (CID 140967082) is 2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine is NC(N)=NCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.
What is the InChIKey of 2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine?
The InChIKey is ANYDIFAASZFQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN8/c19-13-2-1-3-14(11-13)26-18-25-7-5-15(27-18)12-4-6-22-16(10-12)23-8-9-24-17(20)21/h1-7,10-11H,8-9H2,(H,22,23)(H4,20,21,24)(H,25,26,27).
What are the key properties of 2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine?
2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine has a molecular weight of 382.86 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]guanidine is sourced from PubChem (CID 140967082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).