2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid

C18H25N5O2 — CID 66875684

IUPAC2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1c(N(C)C)nc(Cc2ccc(N)cc2)nc1N(C)C
InChIInChI=1S/C18H25N5O2/c1-11(18(24)25)15-16(22(2)3)20-14(21-17(15)23(4)5)10-12-6-8-13(19)9-7-12/h6-9,11H,10,19H2,1-5H3,(H,24,25)
InChIKeyMUPQNEYIQMWQAO-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.97
Rot. Bonds6

About 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid

2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid (PubChem CID 66875684) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid
PubChem CID66875684
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1c(N(C)C)nc(Cc2ccc(N)cc2)nc1N(C)C
InChIInChI=1S/C18H25N5O2/c1-11(18(24)25)15-16(22(2)3)20-14(21-17(15)23(4)5)10-12-6-8-13(19)9-7-12/h6-9,11H,10,19H2,1-5H3,(H,24,25)
InChIKeyMUPQNEYIQMWQAO-UHFFFAOYSA-N
XLogP1.97
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid (CID 66875684) is 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid is CC(C(=O)O)c1c(N(C)C)nc(Cc2ccc(N)cc2)nc1N(C)C.
What is the InChIKey of 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid?
The InChIKey is MUPQNEYIQMWQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-11(18(24)25)15-16(22(2)3)20-14(21-17(15)23(4)5)10-12-6-8-13(19)9-7-12/h6-9,11H,10,19H2,1-5H3,(H,24,25).
What are the key properties of 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid?
2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid has a molecular weight of 343.43 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 66875684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).