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

C22H30ClN7 — CID 130254008

IUPAC1-(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
SMILESCC1CN(c2ccc(Cl)cc2)c2cc(C3=CNC(N)NC3)ccc2N(C(C)N)C1N
InChIInChI=1S/C22H30ClN7/c1-13-12-29(18-6-4-17(23)5-7-18)20-9-15(16-10-27-22(26)28-11-16)3-8-19(20)30(14(2)24)21(13)25/h3-10,13-14,21-22,27-28H,11-12,24-26H2,1-2H3
InChIKeyAPFIPXMPKRJYIW-UHFFFAOYSA-N
MW427.98 g/mol
LogP2.30
Rot. Bonds3

About 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

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 (PubChem CID 130254008) has the molecular formula C22H30ClN7 and a molecular weight of 427.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID130254008
Molecular FormulaC22H30ClN7
Molecular Weight427.98 g/mol
Exact Mass427.23
IUPAC Name1-(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
SMILESCC1CN(c2ccc(Cl)cc2)c2cc(C3=CNC(N)NC3)ccc2N(C(C)N)C1N
InChIInChI=1S/C22H30ClN7/c1-13-12-29(18-6-4-17(23)5-7-18)20-9-15(16-10-27-22(26)28-11-16)3-8-19(20)30(14(2)24)21(13)25/h3-10,13-14,21-22,27-28H,11-12,24-26H2,1-2H3
InChIKeyAPFIPXMPKRJYIW-UHFFFAOYSA-N
XLogP2.30
TPSA108.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(c2ccc(Cl)cc2)c2cc(C3=CNC(N)NC3)ccc2N(C(C)N)C1N.
What is the InChIKey of 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?
The InChIKey is APFIPXMPKRJYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN7/c1-13-12-29(18-6-4-17(23)5-7-18)20-9-15(16-10-27-22(26)28-11-16)3-8-19(20)30(14(2)24)21(13)25/h3-10,13-14,21-22,27-28H,11-12,24-26H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 427.98 g/mol, XLogP of 2.30, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130254008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).