[2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate

C30H29ClN8O7 — CID 156755946

About [2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate

[2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate (PubChem CID 156755946) has the molecular formula C30H29ClN8O7 and a molecular weight of 649.06 g/mol. Its IUPAC name is [2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate.

Molecular Properties

• Compound Name: [2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate
• PubChem CID: 156755946
• Molecular Formula: C30H29ClN8O7
• Molecular Weight: 649.06 g/mol
• Exact Mass: 648.18
• IUPAC Name: [2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate
• SMILES: COC(=O)Oc1ccc([N+](=O)[O-])cc1[C@@H]1CCCN1c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(OC)c(Cl)c2)n1
• InChI: InChI=1S/C30H29ClN8O7/c1-44-25-8-6-18(13-22(25)31)15-34-27-21(28(40)35-17-26-32-10-4-11-33-26)16-36-29(37-27)38-12-3-5-23(38)20-14-19(39(42)43)7-9-24(20)46-30(41)45-2/h4,6-11,13-14,16,23H,3,5,12,15,17H2,1-2H3,(H,35,40)(H,34,36,37)/t23-/m0/s1
• InChIKey: HZZZNOPWJKZIQY-QHCPKHFHSA-N
• XLogP: 4.87
• TPSA: 183.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.06
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate?

The IUPAC name of [2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate (CID 156755946) is [2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate.

What is the SMILES notation for [2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate?

The canonical SMILES for [2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate is COC(=O)Oc1ccc([N+](=O)[O-])cc1[C@@H]1CCCN1c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(OC)c(Cl)c2)n1.

What is the InChIKey of [2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate?

The InChIKey is HZZZNOPWJKZIQY-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29ClN8O7/c1-44-25-8-6-18(13-22(25)31)15-34-27-21(28(40)35-17-26-32-10-4-11-33-26)16-36-29(37-27)38-12-3-5-23(38)20-14-19(39(42)43)7-9-24(20)46-30(41)45-2/h4,6-11,13-14,16,23H,3,5,12,15,17H2,1-2H3,(H,35,40)(H,34,36,37)/t23-/m0/s1.

What are the key properties of [2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate?

[2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate has a molecular weight of 649.06 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate is sourced from PubChem (CID 156755946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).