2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

C24H32N6 — CID 89376599

IUPAC2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCN(C)c1nc(NC2CCC(CNCc3ccc(N)cc3)CC2)nc2ccccc12
InChIInChI=1S/C24H32N6/c1-30(2)23-21-5-3-4-6-22(21)28-24(29-23)27-20-13-9-18(10-14-20)16-26-15-17-7-11-19(25)12-8-17/h3-8,11-12,18,20,26H,9-10,13-16,25H2,1-2H3,(H,27,28,29)
InChIKeyPGINSUABVZKINP-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.04
Rot. Bonds7

About 2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (PubChem CID 89376599) has the molecular formula C24H32N6 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
PubChem CID89376599
Molecular FormulaC24H32N6
Molecular Weight404.56 g/mol
Exact Mass404.27
IUPAC Name2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCN(C)c1nc(NC2CCC(CNCc3ccc(N)cc3)CC2)nc2ccccc12
InChIInChI=1S/C24H32N6/c1-30(2)23-21-5-3-4-6-22(21)28-24(29-23)27-20-13-9-18(10-14-20)16-26-15-17-7-11-19(25)12-8-17/h3-8,11-12,18,20,26H,9-10,13-16,25H2,1-2H3,(H,27,28,29)
InChIKeyPGINSUABVZKINP-UHFFFAOYSA-N
XLogP4.04
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The IUPAC name of 2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine (CID 89376599) is 2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is CN(C)c1nc(NC2CCC(CNCc3ccc(N)cc3)CC2)nc2ccccc12.
What is the InChIKey of 2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
The InChIKey is PGINSUABVZKINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6/c1-30(2)23-21-5-3-4-6-22(21)28-24(29-23)27-20-13-9-18(10-14-20)16-26-15-17-7-11-19(25)12-8-17/h3-8,11-12,18,20,26H,9-10,13-16,25H2,1-2H3,(H,27,28,29).
What are the key properties of 2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine?
2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine has a molecular weight of 404.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine is sourced from PubChem (CID 89376599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).