ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate

C26H31ClN8O5 — CID 58863327

About ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate

ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate (PubChem CID 58863327) has the molecular formula C26H31ClN8O5 and a molecular weight of 571.04 g/mol. Its IUPAC name is ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate
• PubChem CID: 58863327
• Molecular Formula: C26H31ClN8O5
• Molecular Weight: 571.04 g/mol
• Exact Mass: 570.21
• IUPAC Name: ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(C)nc1NNC(=O)c1cnc(N2CCC[C@H]2CO)nc1NCc1ccc(OC)c(Cl)c1
• InChI: InChI=1S/C26H31ClN8O5/c1-4-40-25(38)19-13-28-15(2)31-23(19)33-34-24(37)18-12-30-26(35-9-5-6-17(35)14-36)32-22(18)29-11-16-7-8-21(39-3)20(27)10-16/h7-8,10,12-13,17,36H,4-6,9,11,14H2,1-3H3,(H,34,37)(H,28,31,33)(H,29,30,32)/t17-/m0/s1
• InChIKey: XQZSPYKIQGTUJE-KRWDZBQOSA-N
• XLogP: 2.74
• TPSA: 163.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.04
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate (CID 58863327) is ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(C)nc1NNC(=O)c1cnc(N2CCC[C@H]2CO)nc1NCc1ccc(OC)c(Cl)c1.

What is the InChIKey of ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate?

The InChIKey is XQZSPYKIQGTUJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H31ClN8O5/c1-4-40-25(38)19-13-28-15(2)31-23(19)33-34-24(37)18-12-30-26(35-9-5-6-17(35)14-36)32-22(18)29-11-16-7-8-21(39-3)20(27)10-16/h7-8,10,12-13,17,36H,4-6,9,11,14H2,1-3H3,(H,34,37)(H,28,31,33)(H,29,30,32)/t17-/m0/s1.

What are the key properties of ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate?

ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate has a molecular weight of 571.04 g/mol, XLogP of 2.74, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]hydrazinyl]-2-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 58863327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).