5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid

C19H20F3N3O4 — CID 68514829

IUPAC5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
SMILESCc1c(NC[C@@H]2CCC[C@H](c3ccc(OC(F)(F)F)cc3)O2)ncnc1C(=O)O
InChIInChI=1S/C19H20F3N3O4/c1-11-16(18(26)27)24-10-25-17(11)23-9-14-3-2-4-15(28-14)12-5-7-13(8-6-12)29-19(20,21)22/h5-8,10,14-15H,2-4,9H2,1H3,(H,26,27)(H,23,24,25)/t14-,15+/m0/s1
InChIKeyCYNIWKIALUWQRV-LSDHHAIUSA-N
MW411.38 g/mol
LogP4.10
Rot. Bonds6

About 5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid

5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid (PubChem CID 68514829) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is 5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
PubChem CID68514829
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
SMILESCc1c(NC[C@@H]2CCC[C@H](c3ccc(OC(F)(F)F)cc3)O2)ncnc1C(=O)O
InChIInChI=1S/C19H20F3N3O4/c1-11-16(18(26)27)24-10-25-17(11)23-9-14-3-2-4-15(28-14)12-5-7-13(8-6-12)29-19(20,21)22/h5-8,10,14-15H,2-4,9H2,1H3,(H,26,27)(H,23,24,25)/t14-,15+/m0/s1
InChIKeyCYNIWKIALUWQRV-LSDHHAIUSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid (CID 68514829) is 5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid is Cc1c(NC[C@@H]2CCC[C@H](c3ccc(OC(F)(F)F)cc3)O2)ncnc1C(=O)O.
What is the InChIKey of 5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
The InChIKey is CYNIWKIALUWQRV-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-11-16(18(26)27)24-10-25-17(11)23-9-14-3-2-4-15(28-14)12-5-7-13(8-6-12)29-19(20,21)22/h5-8,10,14-15H,2-4,9H2,1H3,(H,26,27)(H,23,24,25)/t14-,15+/m0/s1.
What are the key properties of 5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid?
5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid has a molecular weight of 411.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 68514829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).