3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid

C17H18N4O3 — CID 142729431

IUPAC3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid
SMILESCN(C)c1ccn2cc(-c3ccc(C(O)CC(=O)O)cc3)nc2n1
InChIInChI=1S/C17H18N4O3/c1-20(2)15-7-8-21-10-13(18-17(21)19-15)11-3-5-12(6-4-11)14(22)9-16(23)24/h3-8,10,14,22H,9H2,1-2H3,(H,23,24)
InChIKeyMRFIDNXTTBNHRL-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.97
Rot. Bonds5

About 3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid

3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid (PubChem CID 142729431) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid
PubChem CID142729431
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid
SMILESCN(C)c1ccn2cc(-c3ccc(C(O)CC(=O)O)cc3)nc2n1
InChIInChI=1S/C17H18N4O3/c1-20(2)15-7-8-21-10-13(18-17(21)19-15)11-3-5-12(6-4-11)14(22)9-16(23)24/h3-8,10,14,22H,9H2,1-2H3,(H,23,24)
InChIKeyMRFIDNXTTBNHRL-UHFFFAOYSA-N
XLogP1.97
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid?
The IUPAC name of 3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid (CID 142729431) is 3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid.
What is the SMILES notation for 3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid?
The canonical SMILES for 3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid is CN(C)c1ccn2cc(-c3ccc(C(O)CC(=O)O)cc3)nc2n1.
What is the InChIKey of 3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid?
The InChIKey is MRFIDNXTTBNHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-20(2)15-7-8-21-10-13(18-17(21)19-15)11-3-5-12(6-4-11)14(22)9-16(23)24/h3-8,10,14,22H,9H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid?
3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid has a molecular weight of 326.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-(dimethylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 142729431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).