N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide

C21H27F2N5O — CID 23027806

IUPACN-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
SMILESCc1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc(N(C)C)c1C
InChIInChI=1S/C21H27F2N5O/c1-12-13(2)24-21(27-19(12)28(3)4)26-16-8-6-15(7-9-16)25-20(29)14-5-10-17(22)18(23)11-14/h5,10-11,15-16H,6-9H2,1-4H3,(H,25,29)(H,24,26,27)
InChIKeyHVRQYIICIVLLPU-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.59
Rot. Bonds5

About N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide

N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide (PubChem CID 23027806) has the molecular formula C21H27F2N5O and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
PubChem CID23027806
Molecular FormulaC21H27F2N5O
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC NameN-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
SMILESCc1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc(N(C)C)c1C
InChIInChI=1S/C21H27F2N5O/c1-12-13(2)24-21(27-19(12)28(3)4)26-16-8-6-15(7-9-16)25-20(29)14-5-10-17(22)18(23)11-14/h5,10-11,15-16H,6-9H2,1-4H3,(H,25,29)(H,24,26,27)
InChIKeyHVRQYIICIVLLPU-UHFFFAOYSA-N
XLogP3.59
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
The IUPAC name of N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide (CID 23027806) is N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide is Cc1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc(N(C)C)c1C.
What is the InChIKey of N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
The InChIKey is HVRQYIICIVLLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O/c1-12-13(2)24-21(27-19(12)28(3)4)26-16-8-6-15(7-9-16)25-20(29)14-5-10-17(22)18(23)11-14/h5,10-11,15-16H,6-9H2,1-4H3,(H,25,29)(H,24,26,27).
What are the key properties of N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide has a molecular weight of 403.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide is sourced from PubChem (CID 23027806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).