4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid

C26H35F3N6O3 — CID 134468209

About 4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid

4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid (PubChem CID 134468209) has the molecular formula C26H35F3N6O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid
• PubChem CID: 134468209
• Molecular Formula: C26H35F3N6O3
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.27
• IUPAC Name: 4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid
• SMILES: CCCC1COCCN1Nc1nc(C(=O)O)nc(N[C@H](C)C2CCC2)c1NCc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H35F3N6O3/c1-3-5-20-15-38-13-12-35(20)34-23-21(30-14-17-8-10-19(11-9-17)26(27,28)29)22(32-24(33-23)25(36)37)31-16(2)18-6-4-7-18/h8-11,16,18,20,30H,3-7,12-15H2,1-2H3,(H,36,37)(H2,31,32,33,34)/t16-,20?/m1/s1
• InChIKey: MUXHKGJBXCSHTP-QRIPLOBPSA-N
• XLogP: 5.23
• TPSA: 111.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid?

The IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid (CID 134468209) is 4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid?

The canonical SMILES for 4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid is CCCC1COCCN1Nc1nc(C(=O)O)nc(N[C@H](C)C2CCC2)c1NCc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid?

The InChIKey is MUXHKGJBXCSHTP-QRIPLOBPSA-N. The full InChI is InChI=1S/C26H35F3N6O3/c1-3-5-20-15-38-13-12-35(20)34-23-21(30-14-17-8-10-19(11-9-17)26(27,28)29)22(32-24(33-23)25(36)37)31-16(2)18-6-4-7-18/h8-11,16,18,20,30H,3-7,12-15H2,1-2H3,(H,36,37)(H2,31,32,33,34)/t16-,20?/m1/s1.

What are the key properties of 4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid?

4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid has a molecular weight of 536.60 g/mol, XLogP of 5.23, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-cyclobutylethyl]amino]-6-[(3-propylmorpholin-4-yl)amino]-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 134468209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).