2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide

C23H31ClN4O4 — CID 86764697

IUPAC2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
SMILESCCNC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C23H31ClN4O4/c1-5-25-21(29)15(2)16-6-8-17(9-7-16)32-18-10-11-28(12-18)20-19(24)22(27-14-26-20)31-13-23(3,4)30/h6-9,14-15,18,30H,5,10-13H2,1-4H3,(H,25,29)/t15?,18-/m1/s1
InChIKeyOIGITXUTCBWDJT-KPMSDPLLSA-N
MW462.98 g/mol
LogP3.18
Rot. Bonds9

About 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide

2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide (PubChem CID 86764697) has the molecular formula C23H31ClN4O4 and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
PubChem CID86764697
Molecular FormulaC23H31ClN4O4
Molecular Weight462.98 g/mol
Exact Mass462.20
IUPAC Name2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
SMILESCCNC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C23H31ClN4O4/c1-5-25-21(29)15(2)16-6-8-17(9-7-16)32-18-10-11-28(12-18)20-19(24)22(27-14-26-20)31-13-23(3,4)30/h6-9,14-15,18,30H,5,10-13H2,1-4H3,(H,25,29)/t15?,18-/m1/s1
InChIKeyOIGITXUTCBWDJT-KPMSDPLLSA-N
XLogP3.18
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide?
The IUPAC name of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide (CID 86764697) is 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide.
What is the SMILES notation for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide?
The canonical SMILES for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide is CCNC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1.
What is the InChIKey of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide?
The InChIKey is OIGITXUTCBWDJT-KPMSDPLLSA-N. The full InChI is InChI=1S/C23H31ClN4O4/c1-5-25-21(29)15(2)16-6-8-17(9-7-16)32-18-10-11-28(12-18)20-19(24)22(27-14-26-20)31-13-23(3,4)30/h6-9,14-15,18,30H,5,10-13H2,1-4H3,(H,25,29)/t15?,18-/m1/s1.
What are the key properties of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide?
2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide has a molecular weight of 462.98 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide is sourced from PubChem (CID 86764697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).