4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide

C21H28ClN5O5 — CID 58863257

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 58863257) has the molecular formula C21H28ClN5O5 and a molecular weight of 465.94 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 58863257
• Molecular Formula: C21H28ClN5O5
• Molecular Weight: 465.94 g/mol
• Exact Mass: 465.18
• IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
• SMILES: COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NC(CO)CO)cc1Cl
• InChI: InChI=1S/C21H28ClN5O5/c1-32-18-5-4-13(7-17(18)22)8-23-19-16(20(31)25-14(10-28)11-29)9-24-21(26-19)27-6-2-3-15(27)12-30/h4-5,7,9,14-15,28-30H,2-3,6,8,10-12H2,1H3,(H,25,31)(H,23,24,26)/t15-/m0/s1
• InChIKey: CKOQAAUJZGXQCN-HNNXBMFYSA-N
• XLogP: 0.79
• TPSA: 140.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.94
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 58863257) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NC(CO)CO)cc1Cl.

What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is CKOQAAUJZGXQCN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28ClN5O5/c1-32-18-5-4-13(7-17(18)22)8-23-19-16(20(31)25-14(10-28)11-29)9-24-21(26-19)27-6-2-3-15(27)12-30/h4-5,7,9,14-15,28-30H,2-3,6,8,10-12H2,1H3,(H,25,31)(H,23,24,26)/t15-/m0/s1.

What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?

4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 465.94 g/mol, XLogP of 0.79, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 58863257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).