6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C23H26Cl2N4O3 — CID 108810218

IUPAC6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)nc(NCCCC(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(Cl)c2O3)n1
InChIInChI=1S/C23H26Cl2N4O3/c1-14-10-15(2)28-22(27-14)26-7-3-4-20(31)29-8-5-23(6-9-29)13-19(30)17-11-16(24)12-18(25)21(17)32-23/h10-12H,3-9,13H2,1-2H3,(H,26,27,28)
InChIKeyRVQDBNHQAXNUJQ-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.62
Rot. Bonds5

About 6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108810218) has the molecular formula C23H26Cl2N4O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108810218
Molecular FormulaC23H26Cl2N4O3
Molecular Weight477.39 g/mol
Exact Mass476.14
IUPAC Name6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)nc(NCCCC(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(Cl)c2O3)n1
InChIInChI=1S/C23H26Cl2N4O3/c1-14-10-15(2)28-22(27-14)26-7-3-4-20(31)29-8-5-23(6-9-29)13-19(30)17-11-16(24)12-18(25)21(17)32-23/h10-12H,3-9,13H2,1-2H3,(H,26,27,28)
InChIKeyRVQDBNHQAXNUJQ-UHFFFAOYSA-N
XLogP4.62
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108810218) is 6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)nc(NCCCC(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(Cl)c2O3)n1.
What is the InChIKey of 6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is RVQDBNHQAXNUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O3/c1-14-10-15(2)28-22(27-14)26-7-3-4-20(31)29-8-5-23(6-9-29)13-19(30)17-11-16(24)12-18(25)21(17)32-23/h10-12H,3-9,13H2,1-2H3,(H,26,27,28).
What are the key properties of 6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 477.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108810218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).