(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid

C14H13N3O3 — CID 7547931

IUPAC(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid
SMILESCC[C@@H](Nc1ncnc2c1oc1ccccc12)C(=O)O
InChIInChI=1S/C14H13N3O3/c1-2-9(14(18)19)17-13-12-11(15-7-16-13)8-5-3-4-6-10(8)20-12/h3-7,9H,2H2,1H3,(H,18,19)(H,15,16,17)/t9-/m1/s1
InChIKeyUGRPWCYTNUVERB-SECBINFHSA-N
MW271.28 g/mol
LogP2.65
Rot. Bonds4

About (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid

(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid (PubChem CID 7547931) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid
PubChem CID7547931
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid
SMILESCC[C@@H](Nc1ncnc2c1oc1ccccc12)C(=O)O
InChIInChI=1S/C14H13N3O3/c1-2-9(14(18)19)17-13-12-11(15-7-16-13)8-5-3-4-6-10(8)20-12/h3-7,9H,2H2,1H3,(H,18,19)(H,15,16,17)/t9-/m1/s1
InChIKeyUGRPWCYTNUVERB-SECBINFHSA-N
XLogP2.65
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid?
The IUPAC name of (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid (CID 7547931) is (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid.
What is the SMILES notation for (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid?
The canonical SMILES for (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid is CC[C@@H](Nc1ncnc2c1oc1ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid?
The InChIKey is UGRPWCYTNUVERB-SECBINFHSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-2-9(14(18)19)17-13-12-11(15-7-16-13)8-5-3-4-6-10(8)20-12/h3-7,9H,2H2,1H3,(H,18,19)(H,15,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid?
(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid has a molecular weight of 271.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 7547931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).