butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate

C27H27N5O4 — CID 175993414

IUPACbutyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate
SMILESCCCCOC(=O)Cn1c(-c2cn[nH]c2)ncc(N[C@H](C)c2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C27H27N5O4/c1-3-4-11-35-25(33)16-32-26(19-13-29-30-14-19)28-15-22(27(32)34)31-17(2)18-9-10-24-21(12-18)20-7-5-6-8-23(20)36-24/h5-10,12-15,17,31H,3-4,11,16H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyVYXGUCSKGRXACG-QGZVFWFLSA-N
MW485.54 g/mol
LogP5.05
Rot. Bonds9

About butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate

butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate (PubChem CID 175993414) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate
PubChem CID175993414
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Namebutyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate
SMILESCCCCOC(=O)Cn1c(-c2cn[nH]c2)ncc(N[C@H](C)c2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C27H27N5O4/c1-3-4-11-35-25(33)16-32-26(19-13-29-30-14-19)28-15-22(27(32)34)31-17(2)18-9-10-24-21(12-18)20-7-5-6-8-23(20)36-24/h5-10,12-15,17,31H,3-4,11,16H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyVYXGUCSKGRXACG-QGZVFWFLSA-N
XLogP5.05
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate?
The IUPAC name of butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate (CID 175993414) is butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate.
What is the SMILES notation for butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate?
The canonical SMILES for butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate is CCCCOC(=O)Cn1c(-c2cn[nH]c2)ncc(N[C@H](C)c2ccc3oc4ccccc4c3c2)c1=O.
What is the InChIKey of butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate?
The InChIKey is VYXGUCSKGRXACG-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-3-4-11-35-25(33)16-32-26(19-13-29-30-14-19)28-15-22(27(32)34)31-17(2)18-9-10-24-21(12-18)20-7-5-6-8-23(20)36-24/h5-10,12-15,17,31H,3-4,11,16H2,1-2H3,(H,29,30)/t17-/m1/s1.
What are the key properties of butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate?
butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate has a molecular weight of 485.54 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate is sourced from PubChem (CID 175993414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).