2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine

C24H31F2N5 — CID 150638680

IUPAC2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine
SMILESCN(C)C1=NC(N)(C2CCC(CNCc3ccc(F)c(F)c3)CC2)Nc2ccccc21
InChIInChI=1S/C24H31F2N5/c1-31(2)23-19-5-3-4-6-22(19)29-24(27,30-23)18-10-7-16(8-11-18)14-28-15-17-9-12-20(25)21(26)13-17/h3-6,9,12-13,16,18,28-29H,7-8,10-11,14-15,27H2,1-2H3
InChIKeyIZKSOMDAECVOHD-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.91
Rot. Bonds5

About 2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine

2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine (PubChem CID 150638680) has the molecular formula C24H31F2N5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine
PubChem CID150638680
Molecular FormulaC24H31F2N5
Molecular Weight427.54 g/mol
Exact Mass427.25
IUPAC Name2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine
SMILESCN(C)C1=NC(N)(C2CCC(CNCc3ccc(F)c(F)c3)CC2)Nc2ccccc21
InChIInChI=1S/C24H31F2N5/c1-31(2)23-19-5-3-4-6-22(19)29-24(27,30-23)18-10-7-16(8-11-18)14-28-15-17-9-12-20(25)21(26)13-17/h3-6,9,12-13,16,18,28-29H,7-8,10-11,14-15,27H2,1-2H3
InChIKeyIZKSOMDAECVOHD-UHFFFAOYSA-N
XLogP3.91
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine?
The IUPAC name of 2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine (CID 150638680) is 2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine.
What is the SMILES notation for 2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine?
The canonical SMILES for 2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine is CN(C)C1=NC(N)(C2CCC(CNCc3ccc(F)c(F)c3)CC2)Nc2ccccc21.
What is the InChIKey of 2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine?
The InChIKey is IZKSOMDAECVOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N5/c1-31(2)23-19-5-3-4-6-22(19)29-24(27,30-23)18-10-7-16(8-11-18)14-28-15-17-9-12-20(25)21(26)13-17/h3-6,9,12-13,16,18,28-29H,7-8,10-11,14-15,27H2,1-2H3.
What are the key properties of 2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine?
2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine has a molecular weight of 427.54 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,4-difluorophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-1H-quinazoline-2,4-diamine is sourced from PubChem (CID 150638680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).