2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid

C14H20N4O2 — CID 125438450

IUPAC2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESCCC[C@@H]1C=CCN1Cc1cnc(NCC(=O)O)nc1
InChIInChI=1S/C14H20N4O2/c1-2-4-12-5-3-6-18(12)10-11-7-15-14(16-8-11)17-9-13(19)20/h3,5,7-8,12H,2,4,6,9-10H2,1H3,(H,19,20)(H,15,16,17)/t12-/m1/s1
InChIKeyVQQYQHNFXNKFKK-GFCCVEGCSA-N
MW276.34 g/mol
LogP1.51
Rot. Bonds7

About 2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid

2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 125438450) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
PubChem CID125438450
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESCCC[C@@H]1C=CCN1Cc1cnc(NCC(=O)O)nc1
InChIInChI=1S/C14H20N4O2/c1-2-4-12-5-3-6-18(12)10-11-7-15-14(16-8-11)17-9-13(19)20/h3,5,7-8,12H,2,4,6,9-10H2,1H3,(H,19,20)(H,15,16,17)/t12-/m1/s1
InChIKeyVQQYQHNFXNKFKK-GFCCVEGCSA-N
XLogP1.51
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid (CID 125438450) is 2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid is CCC[C@@H]1C=CCN1Cc1cnc(NCC(=O)O)nc1.
What is the InChIKey of 2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is VQQYQHNFXNKFKK-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-2-4-12-5-3-6-18(12)10-11-7-15-14(16-8-11)17-9-13(19)20/h3,5,7-8,12H,2,4,6,9-10H2,1H3,(H,19,20)(H,15,16,17)/t12-/m1/s1.
What are the key properties of 2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 276.34 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(2R)-2-propyl-2,5-dihydropyrrol-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 125438450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).