2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid

C20H20ClN5O5 — CID 118631776

IUPAC2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
SMILESCn1c(N2C[C@H](O)C[C@H]2C(=O)NCC(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C20H20ClN5O5/c1-24-16(25-9-13(27)6-15(25)19(31)22-8-18(29)30)7-17(28)26-10-14(23-20(24)26)11-2-4-12(21)5-3-11/h2-5,7,10,13,15,27H,6,8-9H2,1H3,(H,22,31)(H,29,30)/t13-,15+/m1/s1
InChIKeyDERNKQLAJHKDRQ-HIFRSBDPSA-N
MW445.86 g/mol
LogP0.49
Rot. Bonds5

About 2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 118631776) has the molecular formula C20H20ClN5O5 and a molecular weight of 445.86 g/mol. Its IUPAC name is 2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID118631776
Molecular FormulaC20H20ClN5O5
Molecular Weight445.86 g/mol
Exact Mass445.12
IUPAC Name2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
SMILESCn1c(N2C[C@H](O)C[C@H]2C(=O)NCC(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C20H20ClN5O5/c1-24-16(25-9-13(27)6-15(25)19(31)22-8-18(29)30)7-17(28)26-10-14(23-20(24)26)11-2-4-12(21)5-3-11/h2-5,7,10,13,15,27H,6,8-9H2,1H3,(H,22,31)(H,29,30)/t13-,15+/m1/s1
InChIKeyDERNKQLAJHKDRQ-HIFRSBDPSA-N
XLogP0.49
TPSA129.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid (CID 118631776) is 2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid is Cn1c(N2C[C@H](O)C[C@H]2C(=O)NCC(=O)O)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is DERNKQLAJHKDRQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H20ClN5O5/c1-24-16(25-9-13(27)6-15(25)19(31)22-8-18(29)30)7-17(28)26-10-14(23-20(24)26)11-2-4-12(21)5-3-11/h2-5,7,10,13,15,27H,6,8-9H2,1H3,(H,22,31)(H,29,30)/t13-,15+/m1/s1.
What are the key properties of 2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 445.86 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-1-[2-(4-chlorophenyl)-8-methyl-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 118631776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).