5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine

C21H18ClN7 — CID 126563516

IUPAC5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine
SMILESCc1nnn2c1-c1ccc(-c3cnc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H18ClN7/c1-13-20-18-7-2-14(15-11-24-21(23)25-12-15)10-19(18)28(8-9-29(20)27-26-13)17-5-3-16(22)4-6-17/h2-7,10-12H,8-9H2,1H3,(H2,23,24,25)
InChIKeyMGMFNQOIEOVLEJ-UHFFFAOYSA-N
MW403.88 g/mol
LogP4.10
Rot. Bonds2

About 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine

5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine (PubChem CID 126563516) has the molecular formula C21H18ClN7 and a molecular weight of 403.88 g/mol. Its IUPAC name is 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine
PubChem CID126563516
Molecular FormulaC21H18ClN7
Molecular Weight403.88 g/mol
Exact Mass403.13
IUPAC Name5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine
SMILESCc1nnn2c1-c1ccc(-c3cnc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H18ClN7/c1-13-20-18-7-2-14(15-11-24-21(23)25-12-15)10-19(18)28(8-9-29(20)27-26-13)17-5-3-16(22)4-6-17/h2-7,10-12H,8-9H2,1H3,(H2,23,24,25)
InChIKeyMGMFNQOIEOVLEJ-UHFFFAOYSA-N
XLogP4.10
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine?
The IUPAC name of 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine (CID 126563516) is 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine is Cc1nnn2c1-c1ccc(-c3cnc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2.
What is the InChIKey of 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine?
The InChIKey is MGMFNQOIEOVLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7/c1-13-20-18-7-2-14(15-11-24-21(23)25-12-15)10-19(18)28(8-9-29(20)27-26-13)17-5-3-16(22)4-6-17/h2-7,10-12H,8-9H2,1H3,(H2,23,24,25).
What are the key properties of 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine?
5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine has a molecular weight of 403.88 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydrotriazolo[1,5-d][1,4]benzodiazepin-9-yl]pyrimidin-2-amine is sourced from PubChem (CID 126563516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).