4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine

C18H24ClN7 — CID 142537385

IUPAC4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2nc(N3CCNC(CC)CC3)ncc2Cl)ccc1N
InChIInChI=1S/C18H24ClN7/c1-2-13-5-7-26(8-6-22-13)18-23-11-15(19)17(25-18)24-14-3-4-16(21)12(9-14)10-20/h3-4,9-11,13,20,22H,2,5-8,21H2,1H3,(H,23,24,25)/b20-10+
InChIKeyMTWQCJVGKMGOFJ-KEBDBYFISA-N
MW373.89 g/mol
LogP3.03
Rot. Bonds5

About 4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine

4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine (PubChem CID 142537385) has the molecular formula C18H24ClN7 and a molecular weight of 373.89 g/mol. Its IUPAC name is 4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine
PubChem CID142537385
Molecular FormulaC18H24ClN7
Molecular Weight373.89 g/mol
Exact Mass373.18
IUPAC Name4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2nc(N3CCNC(CC)CC3)ncc2Cl)ccc1N
InChIInChI=1S/C18H24ClN7/c1-2-13-5-7-26(8-6-22-13)18-23-11-15(19)17(25-18)24-14-3-4-16(21)12(9-14)10-20/h3-4,9-11,13,20,22H,2,5-8,21H2,1H3,(H,23,24,25)/b20-10+
InChIKeyMTWQCJVGKMGOFJ-KEBDBYFISA-N
XLogP3.03
TPSA102.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methanimidoylbenzene-1,4-diamine
CID 144828615
4-N-cyclohexyl-2-methanimidoylbenzene-1,4-diamine
CID 88581989
6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-ethoxy-1-methylquinolin-2-one
CID 156729296
(3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol
CID 136585167
4-N-[2-(2,4-dichlorophenyl)quinazolin-4-yl]-2-methanimidoylbenzene-1,4-diamine
CID 142172419
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 144595046
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 144595038
6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one
CID 167536741
methyl 2-amino-4-(4-amino-3-methanimidoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 143557169
2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-N-cyclopropylacetamide
CID 144602516
ethyl formate;2-methanimidoyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847696
2-methanimidoyl-4-N-[7-methoxy-2-(3-phenylphenyl)-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 90842997

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine (CID 142537385) is 4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine is [H]/N=C/c1cc(Nc2nc(N3CCNC(CC)CC3)ncc2Cl)ccc1N.
What is the InChIKey of 4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine?
The InChIKey is MTWQCJVGKMGOFJ-KEBDBYFISA-N. The full InChI is InChI=1S/C18H24ClN7/c1-2-13-5-7-26(8-6-22-13)18-23-11-15(19)17(25-18)24-14-3-4-16(21)12(9-14)10-20/h3-4,9-11,13,20,22H,2,5-8,21H2,1H3,(H,23,24,25)/b20-10+.
What are the key properties of 4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine?
4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine has a molecular weight of 373.89 g/mol, XLogP of 3.03, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-2-(5-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-2-methanimidoylbenzene-1,4-diamine is sourced from PubChem (CID 142537385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).