ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate

C20H25N3O3 — CID 76669316

IUPACethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc(NCC2CCCC(c3ccccc3)O2)c1C
InChIInChI=1S/C20H25N3O3/c1-3-25-20(24)18-14(2)19(23-13-22-18)21-12-16-10-7-11-17(26-16)15-8-5-4-6-9-15/h4-6,8-9,13,16-17H,3,7,10-12H2,1-2H3,(H,21,22,23)
InChIKeyHKCDZQAGAGDSHR-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.68
Rot. Bonds6

About ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate

ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate (PubChem CID 76669316) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate
PubChem CID76669316
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc(NCC2CCCC(c3ccccc3)O2)c1C
InChIInChI=1S/C20H25N3O3/c1-3-25-20(24)18-14(2)19(23-13-22-18)21-12-16-10-7-11-17(26-16)15-8-5-4-6-9-15/h4-6,8-9,13,16-17H,3,7,10-12H2,1-2H3,(H,21,22,23)
InChIKeyHKCDZQAGAGDSHR-UHFFFAOYSA-N
XLogP3.68
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-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
(4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 139546882
N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide
CID 134408147
ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde
CID 175128165
[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidin-4-yl]-ethoxymethanol
CID 123941127
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
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
[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
[4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 122678069

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate (CID 76669316) is ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate is CCOC(=O)c1ncnc(NCC2CCCC(c3ccccc3)O2)c1C.
What is the InChIKey of ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate?
The InChIKey is HKCDZQAGAGDSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-25-20(24)18-14(2)19(23-13-22-18)21-12-16-10-7-11-17(26-16)15-8-5-4-6-9-15/h4-6,8-9,13,16-17H,3,7,10-12H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate?
ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 76669316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).