4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one

C20H23ClFN5O2 — CID 70165183

IUPAC4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one
SMILESO=C1CN(C2CCC(Nc3cc(Nc4ccc(F)c(Cl)c4)ncn3)CC2)CCO1
InChIInChI=1S/C20H23ClFN5O2/c21-16-9-14(3-6-17(16)22)26-19-10-18(23-12-24-19)25-13-1-4-15(5-2-13)27-7-8-29-20(28)11-27/h3,6,9-10,12-13,15H,1-2,4-5,7-8,11H2,(H2,23,24,25,26)
InChIKeyOBBWFERLQPAGEV-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.59
Rot. Bonds5

About 4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one

4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one (PubChem CID 70165183) has the molecular formula C20H23ClFN5O2 and a molecular weight of 419.89 g/mol. Its IUPAC name is 4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one.

Molecular Properties

Compound Name4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one
PubChem CID70165183
Molecular FormulaC20H23ClFN5O2
Molecular Weight419.89 g/mol
Exact Mass419.15
IUPAC Name4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one
SMILESO=C1CN(C2CCC(Nc3cc(Nc4ccc(F)c(Cl)c4)ncn3)CC2)CCO1
InChIInChI=1S/C20H23ClFN5O2/c21-16-9-14(3-6-17(16)22)26-19-10-18(23-12-24-19)25-13-1-4-15(5-2-13)27-7-8-29-20(28)11-27/h3,6,9-10,12-13,15H,1-2,4-5,7-8,11H2,(H2,23,24,25,26)
InChIKeyOBBWFERLQPAGEV-UHFFFAOYSA-N
XLogP3.59
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one with MolForge

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Related Compounds

6-N-(3-chloro-4-fluorophenyl)-4-N-cyclopropylpyrimidine-4,6-diamine
CID 112854795
6-N-(3-chloro-4-fluorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]pyrimidine-4,6-diamine
CID 174482983
4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one
CID 70345082
4-N-cyclopropyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112854840
methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate
CID 70209322
6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine
CID 67695128
1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865975
4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
CID 142637898
4-N-cyclopropyl-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 67695034
3-chloro-N-cyclopentyl-4-fluoroaniline
CID 28938400
6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 19135885
N-(3-chloro-4-fluorophenyl)-6-(2-ethylpiperidin-1-yl)pyrimidin-4-amine
CID 112864331

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one?
The IUPAC name of 4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one (CID 70165183) is 4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one.
What is the SMILES notation for 4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one?
The canonical SMILES for 4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one is O=C1CN(C2CCC(Nc3cc(Nc4ccc(F)c(Cl)c4)ncn3)CC2)CCO1.
What is the InChIKey of 4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one?
The InChIKey is OBBWFERLQPAGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O2/c21-16-9-14(3-6-17(16)22)26-19-10-18(23-12-24-19)25-13-1-4-15(5-2-13)27-7-8-29-20(28)11-27/h3,6,9-10,12-13,15H,1-2,4-5,7-8,11H2,(H2,23,24,25,26).
What are the key properties of 4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one?
4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one has a molecular weight of 419.89 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one is sourced from PubChem (CID 70165183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).