[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol

C20H26ClN3O3 — CID 123941127

IUPAC[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol
SMILESCCOC(O)c1ncnc(NCC2CCCC(c3ccc(Cl)cc3)O2)c1C
InChIInChI=1S/C20H26ClN3O3/c1-3-26-20(25)18-13(2)19(24-12-23-18)22-11-16-5-4-6-17(27-16)14-7-9-15(21)10-8-14/h7-10,12,16-17,20,25H,3-6,11H2,1-2H3,(H,22,23,24)
InChIKeyITUYGILREUDYJQ-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.19
Rot. Bonds7

About [6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol

[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol (PubChem CID 123941127) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is [6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol.

Molecular Properties

Compound Name[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol
PubChem CID123941127
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol
SMILESCCOC(O)c1ncnc(NCC2CCCC(c3ccc(Cl)cc3)O2)c1C
InChIInChI=1S/C20H26ClN3O3/c1-3-26-20(25)18-13(2)19(24-12-23-18)22-11-16-5-4-6-17(27-16)14-7-9-15(21)10-8-14/h7-10,12,16-17,20,25H,3-6,11H2,1-2H3,(H,22,23,24)
InChIKeyITUYGILREUDYJQ-UHFFFAOYSA-N
XLogP4.19
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate
CID 76669316
ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde
CID 175128165
N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 68515607
5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 68514829
5-methyl-6-[[(6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 90360657
1-[5-methyl-6-[[(6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-one
CID 90352695
ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate
CID 58035307
5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 68502402
5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 123487680
(4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 139546882
methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen
CID 145225852
[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 123990319

Frequently Asked Questions

What is the IUPAC name of [6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol?
The IUPAC name of [6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol (CID 123941127) is [6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol.
What is the SMILES notation for [6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol?
The canonical SMILES for [6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol is CCOC(O)c1ncnc(NCC2CCCC(c3ccc(Cl)cc3)O2)c1C.
What is the InChIKey of [6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol?
The InChIKey is ITUYGILREUDYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-3-26-20(25)18-13(2)19(24-12-23-18)22-11-16-5-4-6-17(27-16)14-7-9-15(21)10-8-14/h7-10,12,16-17,20,25H,3-6,11H2,1-2H3,(H,22,23,24).
What are the key properties of [6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol?
[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol has a molecular weight of 391.90 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol is sourced from PubChem (CID 123941127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).