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

C21H27F2N5O — CID 45484984

IUPACN-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(CNC(=O)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C21H27F2N5O/c1-13-10-19(28(2)3)27-21(25-13)26-16-7-4-14(5-8-16)12-24-20(29)15-6-9-17(22)18(23)11-15/h6,9-11,14,16H,4-5,7-8,12H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyWRAQNXWAMOYIQK-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.53
Rot. Bonds6

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

N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide (PubChem CID 45484984) has the molecular formula C21H27F2N5O and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide
PubChem CID45484984
Molecular FormulaC21H27F2N5O
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC NameN-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(CNC(=O)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C21H27F2N5O/c1-13-10-19(28(2)3)27-21(25-13)26-16-7-4-14(5-8-16)12-24-20(29)15-6-9-17(22)18(23)11-15/h6,9-11,14,16H,4-5,7-8,12H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyWRAQNXWAMOYIQK-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide?
The IUPAC name of N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide (CID 45484984) is N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide is Cc1cc(N(C)C)nc(NC2CCC(CNC(=O)c3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide?
The InChIKey is WRAQNXWAMOYIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O/c1-13-10-19(28(2)3)27-21(25-13)26-16-7-4-14(5-8-16)12-24-20(29)15-6-9-17(22)18(23)11-15/h6,9-11,14,16H,4-5,7-8,12H2,1-3H3,(H,24,29)(H,25,26,27).
What are the key properties of N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide?
N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide has a molecular weight of 403.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-3,4-difluorobenzamide is sourced from PubChem (CID 45484984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).