methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid

C23H27N5O2 — CID 68728830

IUPACmethyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid
SMILESCN(CCN(C)[C@@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1)C(=O)O
InChIInChI=1S/C23H27N5O2/c1-26(13-14-27(2)23(29)30)20-10-12-28(16-20)22-24-11-9-21(25-22)19-8-7-17-5-3-4-6-18(17)15-19/h3-9,11,15,20H,10,12-14,16H2,1-2H3,(H,29,30)/t20-/m1/s1
InChIKeyXCZPIXUEEZPARF-HXUWFJFHSA-N
MW405.50 g/mol
LogP3.42
Rot. Bonds6

About methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid

methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid (PubChem CID 68728830) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid
PubChem CID68728830
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Namemethyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid
SMILESCN(CCN(C)[C@@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1)C(=O)O
InChIInChI=1S/C23H27N5O2/c1-26(13-14-27(2)23(29)30)20-10-12-28(16-20)22-24-11-9-21(25-22)19-8-7-17-5-3-4-6-18(17)15-19/h3-9,11,15,20H,10,12-14,16H2,1-2H3,(H,29,30)/t20-/m1/s1
InChIKeyXCZPIXUEEZPARF-HXUWFJFHSA-N
XLogP3.42
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid?
The IUPAC name of methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid (CID 68728830) is methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid.
What is the SMILES notation for methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid?
The canonical SMILES for methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid is CN(CCN(C)[C@@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1)C(=O)O.
What is the InChIKey of methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid?
The InChIKey is XCZPIXUEEZPARF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-26(13-14-27(2)23(29)30)20-10-12-28(16-20)22-24-11-9-21(25-22)19-8-7-17-5-3-4-6-18(17)15-19/h3-9,11,15,20H,10,12-14,16H2,1-2H3,(H,29,30)/t20-/m1/s1.
What are the key properties of methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid?
methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid has a molecular weight of 405.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[methyl-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]amino]ethyl]carbamic acid is sourced from PubChem (CID 68728830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).