5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine

C21H24ClN7 — CID 130254560

IUPAC5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine
SMILES[H]/N=C(\C)N1/C(=N/[H])CCN(c2ccc(Cl)cc2)c2cc(C3=CNC(N)NC3)ccc21
InChIInChI=1S/C21H24ClN7/c1-13(23)29-18-7-2-14(15-11-26-21(25)27-12-15)10-19(18)28(9-8-20(29)24)17-5-3-16(22)4-6-17/h2-7,10-11,21,23-24,26-27H,8-9,12,25H2,1H3/b23-13+,24-20+
InChIKeyABWGJQIUPHEKLN-WGHMEBRLSA-N
MW409.93 g/mol
LogP3.44
Rot. Bonds2

About 5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine

5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine (PubChem CID 130254560) has the molecular formula C21H24ClN7 and a molecular weight of 409.93 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine
PubChem CID130254560
Molecular FormulaC21H24ClN7
Molecular Weight409.93 g/mol
Exact Mass409.18
IUPAC Name5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine
SMILES[H]/N=C(\C)N1/C(=N/[H])CCN(c2ccc(Cl)cc2)c2cc(C3=CNC(N)NC3)ccc21
InChIInChI=1S/C21H24ClN7/c1-13(23)29-18-7-2-14(15-11-26-21(25)27-12-15)10-19(18)28(9-8-20(29)24)17-5-3-16(22)4-6-17/h2-7,10-11,21,23-24,26-27H,8-9,12,25H2,1H3/b23-13+,24-20+
InChIKeyABWGJQIUPHEKLN-WGHMEBRLSA-N
XLogP3.44
TPSA104.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.93
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-aminoethyl)-7-(2-amino-1,2,3,4-tetrahydropyrimidin-5-yl)-5-(4-chlorophenyl)-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-2-amine
CID 130254008
1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine
CID 130253872
5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one
CID 130253992
5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine
CID 130253919
[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
CID 162724491
5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine
CID 144853430
[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide
CID 162724468
[6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone
CID 130253991
8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70978928
8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 160981239
[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide
CID 144545974
5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde
CID 145320245

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine?
The IUPAC name of 5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine (CID 130254560) is 5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine.
What is the SMILES notation for 5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine?
The canonical SMILES for 5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine is [H]/N=C(\C)N1/C(=N/[H])CCN(c2ccc(Cl)cc2)c2cc(C3=CNC(N)NC3)ccc21.
What is the InChIKey of 5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine?
The InChIKey is ABWGJQIUPHEKLN-WGHMEBRLSA-N. The full InChI is InChI=1S/C21H24ClN7/c1-13(23)29-18-7-2-14(15-11-26-21(25)27-12-15)10-19(18)28(9-8-20(29)24)17-5-3-16(22)4-6-17/h2-7,10-11,21,23-24,26-27H,8-9,12,25H2,1H3/b23-13+,24-20+.
What are the key properties of 5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine?
5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine has a molecular weight of 409.93 g/mol, XLogP of 3.44, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 130254560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).