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

C29H36ClN7O4 — CID 175106009

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

methyl 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]hexanoate (PubChem CID 175106009) has the molecular formula C29H36ClN7O4 and a molecular weight of 582.11 g/mol. Its IUPAC name is methyl 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]hexanoate.

Molecular Properties

• Compound Name: methyl 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]hexanoate
• PubChem CID: 175106009
• Molecular Formula: C29H36ClN7O4
• Molecular Weight: 582.11 g/mol
• Exact Mass: 581.25
• IUPAC Name: methyl 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]hexanoate
• SMILES: CCCCC(C(=O)OC)C1CCCN1c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(OC)c(Cl)c2)n1
• InChI: InChI=1S/C29H36ClN7O4/c1-4-5-8-20(28(39)41-3)23-9-6-14-37(23)29-35-17-21(27(38)34-18-25-31-12-7-13-32-25)26(36-29)33-16-19-10-11-24(40-2)22(30)15-19/h7,10-13,15,17,20,23H,4-6,8-9,14,16,18H2,1-3H3,(H,34,38)(H,33,35,36)
• InChIKey: IXMGXTDDNNCBAS-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 131.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.11
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]hexanoate (CID 175106009) is methyl 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]hexanoate.

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

The canonical SMILES for methyl 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]hexanoate is CCCCC(C(=O)OC)C1CCCN1c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(OC)c(Cl)c2)n1.

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

The InChIKey is IXMGXTDDNNCBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O4/c1-4-5-8-20(28(39)41-3)23-9-6-14-37(23)29-35-17-21(27(38)34-18-25-31-12-7-13-32-25)26(36-29)33-16-19-10-11-24(40-2)22(30)15-19/h7,10-13,15,17,20,23H,4-6,8-9,14,16,18H2,1-3H3,(H,34,38)(H,33,35,36).

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

methyl 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]hexanoate has a molecular weight of 582.11 g/mol, XLogP of 4.42, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]hexanoate is sourced from PubChem (CID 175106009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).