N-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide

C21H27F2N5O — CID 45484974

IUPACN-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
SMILESCCN(C)c1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)ncc1C
InChIInChI=1S/C21H27F2N5O/c1-4-28(3)19-13(2)12-24-21(27-19)26-16-8-6-15(7-9-16)25-20(29)14-5-10-17(22)18(23)11-14/h5,10-12,15-16H,4,6-9H2,1-3H3,(H,25,29)(H,24,26,27)
InChIKeyUFXZBRYRWRBNOI-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.67
Rot. Bonds6

About N-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide

N-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide (PubChem CID 45484974) has the molecular formula C21H27F2N5O and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
PubChem CID45484974
Molecular FormulaC21H27F2N5O
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC NameN-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
SMILESCCN(C)c1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)ncc1C
InChIInChI=1S/C21H27F2N5O/c1-4-28(3)19-13(2)12-24-21(27-19)26-16-8-6-15(7-9-16)25-20(29)14-5-10-17(22)18(23)11-14/h5,10-12,15-16H,4,6-9H2,1-3H3,(H,25,29)(H,24,26,27)
InChIKeyUFXZBRYRWRBNOI-UHFFFAOYSA-N
XLogP3.67
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
The IUPAC name of N-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide (CID 45484974) is N-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide is CCN(C)c1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)ncc1C.
What is the InChIKey of N-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
The InChIKey is UFXZBRYRWRBNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O/c1-4-28(3)19-13(2)12-24-21(27-19)26-16-8-6-15(7-9-16)25-20(29)14-5-10-17(22)18(23)11-14/h5,10-12,15-16H,4,6-9H2,1-3H3,(H,25,29)(H,24,26,27).
What are the key properties of N-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
N-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide has a molecular weight of 403.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[ethyl(methyl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide is sourced from PubChem (CID 45484974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).