2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid

C25H35N5O4 — CID 22170027

IUPAC2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid
SMILESCCCCc1cc(NC(CC(C)C)C(=O)O)nc(N2CCN(c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C25H35N5O4/c1-4-5-6-18-14-23(27-20(24(31)32)13-17(2)3)28-25(26-18)30-11-9-29(10-12-30)19-7-8-21-22(15-19)34-16-33-21/h7-8,14-15,17,20H,4-6,9-13,16H2,1-3H3,(H,31,32)(H,26,27,28)
InChIKeyUIAMDDJVVUBOPT-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.79
Rot. Bonds10

About 2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid

2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid (PubChem CID 22170027) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid
PubChem CID22170027
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid
SMILESCCCCc1cc(NC(CC(C)C)C(=O)O)nc(N2CCN(c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C25H35N5O4/c1-4-5-6-18-14-23(27-20(24(31)32)13-17(2)3)28-25(26-18)30-11-9-29(10-12-30)19-7-8-21-22(15-19)34-16-33-21/h7-8,14-15,17,20H,4-6,9-13,16H2,1-3H3,(H,31,32)(H,26,27,28)
InChIKeyUIAMDDJVVUBOPT-UHFFFAOYSA-N
XLogP3.79
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid (CID 22170027) is 2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid is CCCCc1cc(NC(CC(C)C)C(=O)O)nc(N2CCN(c3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid?
The InChIKey is UIAMDDJVVUBOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-4-5-6-18-14-23(27-20(24(31)32)13-17(2)3)28-25(26-18)30-11-9-29(10-12-30)19-7-8-21-22(15-19)34-16-33-21/h7-8,14-15,17,20H,4-6,9-13,16H2,1-3H3,(H,31,32)(H,26,27,28).
What are the key properties of 2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid?
2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid has a molecular weight of 469.59 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22170027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).