4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid

C22H31N5O4 — CID 134562919

IUPAC4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid
SMILESCCCCNc1nc(N)nc(C)c1Cc1cc(C(=O)NCCCC(=O)O)ccc1OC
InChIInChI=1S/C22H31N5O4/c1-4-5-10-24-20-17(14(2)26-22(23)27-20)13-16-12-15(8-9-18(16)31-3)21(30)25-11-6-7-19(28)29/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,25,30)(H,28,29)(H3,23,24,26,27)
InChIKeyQJNOLHCQSRRULN-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.77
Rot. Bonds12

About 4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid

4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid (PubChem CID 134562919) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid
PubChem CID134562919
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid
SMILESCCCCNc1nc(N)nc(C)c1Cc1cc(C(=O)NCCCC(=O)O)ccc1OC
InChIInChI=1S/C22H31N5O4/c1-4-5-10-24-20-17(14(2)26-22(23)27-20)13-16-12-15(8-9-18(16)31-3)21(30)25-11-6-7-19(28)29/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,25,30)(H,28,29)(H3,23,24,26,27)
InChIKeyQJNOLHCQSRRULN-UHFFFAOYSA-N
XLogP2.77
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid?
The IUPAC name of 4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid (CID 134562919) is 4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid is CCCCNc1nc(N)nc(C)c1Cc1cc(C(=O)NCCCC(=O)O)ccc1OC.
What is the InChIKey of 4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid?
The InChIKey is QJNOLHCQSRRULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-4-5-10-24-20-17(14(2)26-22(23)27-20)13-16-12-15(8-9-18(16)31-3)21(30)25-11-6-7-19(28)29/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,25,30)(H,28,29)(H3,23,24,26,27).
What are the key properties of 4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid?
4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid has a molecular weight of 429.52 g/mol, XLogP of 2.77, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]butanoic acid is sourced from PubChem (CID 134562919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).