2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid

C16H16ClN3O3 — CID 173113175

IUPAC2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid
SMILESCCC(Oc1c(N)nc(C=Cc2ccccc2)nc1Cl)C(=O)O
InChIInChI=1S/C16H16ClN3O3/c1-2-11(16(21)22)23-13-14(17)19-12(20-15(13)18)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3,(H,21,22)(H2,18,19,20)
InChIKeyKEXHZNVOMZCTLV-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.12
Rot. Bonds6

About 2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid

2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid (PubChem CID 173113175) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.77 g/mol. Its IUPAC name is 2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid
PubChem CID173113175
Molecular FormulaC16H16ClN3O3
Molecular Weight333.77 g/mol
Exact Mass333.09
IUPAC Name2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid
SMILESCCC(Oc1c(N)nc(C=Cc2ccccc2)nc1Cl)C(=O)O
InChIInChI=1S/C16H16ClN3O3/c1-2-11(16(21)22)23-13-14(17)19-12(20-15(13)18)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3,(H,21,22)(H2,18,19,20)
InChIKeyKEXHZNVOMZCTLV-UHFFFAOYSA-N
XLogP3.12
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid (CID 173113175) is 2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid is CCC(Oc1c(N)nc(C=Cc2ccccc2)nc1Cl)C(=O)O.
What is the InChIKey of 2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is KEXHZNVOMZCTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-2-11(16(21)22)23-13-14(17)19-12(20-15(13)18)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3,(H,21,22)(H2,18,19,20).
What are the key properties of 2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid?
2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 333.77 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-chloro-2-(2-phenylethenyl)pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 173113175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).