2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid

C19H20F3N3O4 — CID 76669383

IUPAC2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
SMILESCOc1nc(NCC2CCCC(c3ccc(C(F)(F)F)cc3)O2)cc(C(=O)O)n1
InChIInChI=1S/C19H20F3N3O4/c1-28-18-24-14(17(26)27)9-16(25-18)23-10-13-3-2-4-15(29-13)11-5-7-12(8-6-11)19(20,21)22/h5-9,13,15H,2-4,10H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyDBQPAGNRNFATBD-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.92
Rot. Bonds6

About 2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid

2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid (PubChem CID 76669383) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
PubChem CID76669383
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
SMILESCOc1nc(NCC2CCCC(c3ccc(C(F)(F)F)cc3)O2)cc(C(=O)O)n1
InChIInChI=1S/C19H20F3N3O4/c1-28-18-24-14(17(26)27)9-16(25-18)23-10-13-3-2-4-15(29-13)11-5-7-12(8-6-11)19(20,21)22/h5-9,13,15H,2-4,10H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyDBQPAGNRNFATBD-UHFFFAOYSA-N
XLogP3.92
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(fluoromethyl)-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 123452334
6-chloro-2-methoxy-N-[[6-(4-methylphenyl)oxan-2-yl]methyl]pyrimidin-4-amine
CID 76669350
[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 87480870
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 90260567
6-chloro-3-methoxy-5-methyl-N-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pyridazin-4-amine
CID 123264163
6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pyridazin-4-amine
CID 88874251
ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane
CID 144591558
5-methoxy-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 123487680
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-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 90260581
[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 71502898

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid (CID 76669383) is 2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid is COc1nc(NCC2CCCC(c3ccc(C(F)(F)F)cc3)O2)cc(C(=O)O)n1.
What is the InChIKey of 2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The InChIKey is DBQPAGNRNFATBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-28-18-24-14(17(26)27)9-16(25-18)23-10-13-3-2-4-15(29-13)11-5-7-12(8-6-11)19(20,21)22/h5-9,13,15H,2-4,10H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid has a molecular weight of 411.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 76669383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).