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

C20H25F2N5O — CID 23027679

IUPACN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C20H25F2N5O/c1-12-10-18(27(2)3)26-20(23-12)25-15-7-5-14(6-8-15)24-19(28)13-4-9-16(21)17(22)11-13/h4,9-11,14-15H,5-8H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyAFFQHADHKVBBKI-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.28
Rot. Bonds5

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

N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide (PubChem CID 23027679) has the molecular formula C20H25F2N5O and a molecular weight of 389.45 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
PubChem CID23027679
Molecular FormulaC20H25F2N5O
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC NameN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C20H25F2N5O/c1-12-10-18(27(2)3)26-20(23-12)25-15-7-5-14(6-8-15)24-19(28)13-4-9-16(21)17(22)11-13/h4,9-11,14-15H,5-8H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyAFFQHADHKVBBKI-UHFFFAOYSA-N
XLogP3.28
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.28
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]-3,4-difluorobenzamide?
The IUPAC name of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide (CID 23027679) is N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide is Cc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
The InChIKey is AFFQHADHKVBBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O/c1-12-10-18(27(2)3)26-20(23-12)25-15-7-5-14(6-8-15)24-19(28)13-4-9-16(21)17(22)11-13/h4,9-11,14-15H,5-8H2,1-3H3,(H,24,28)(H,23,25,26).
What are the key properties of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide?
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide has a molecular weight of 389.45 g/mol, XLogP of 3.28, 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)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide is sourced from PubChem (CID 23027679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).