ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate

C26H36ClN5O3 — CID 157323583

About ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate

ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 157323583) has the molecular formula C26H36ClN5O3 and a molecular weight of 502.06 g/mol. Its IUPAC name is ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate
• PubChem CID: 157323583
• Molecular Formula: C26H36ClN5O3
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.25
• IUPAC Name: ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(N2CC([C@H]3CCCN(CCO)C3)C2)nc1N[C@H](C)c1ccc(C)cc1Cl
• InChI: InChI=1S/C26H36ClN5O3/c1-4-35-25(34)22-13-28-26(30-24(22)29-18(3)21-8-7-17(2)12-23(21)27)32-15-20(16-32)19-6-5-9-31(14-19)10-11-33/h7-8,12-13,18-20,33H,4-6,9-11,14-16H2,1-3H3,(H,28,29,30)/t18-,19+/m1/s1
• InChIKey: GAMAQMFCWGCUNZ-MOPGFXCFSA-N
• XLogP: 3.93
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate (CID 157323583) is ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CC([C@H]3CCCN(CCO)C3)C2)nc1N[C@H](C)c1ccc(C)cc1Cl.

What is the InChIKey of ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate?

The InChIKey is GAMAQMFCWGCUNZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H36ClN5O3/c1-4-35-25(34)22-13-28-26(30-24(22)29-18(3)21-8-7-17(2)12-23(21)27)32-15-20(16-32)19-6-5-9-31(14-19)10-11-33/h7-8,12-13,18-20,33H,4-6,9-11,14-16H2,1-3H3,(H,28,29,30)/t18-,19+/m1/s1.

What are the key properties of ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate?

ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 502.06 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-2-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 157323583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).