6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione

C23H32N8O2 — CID 163791428

IUPAC6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione
SMILESCC#CCNc1c(N=C(C)N2CCC[C@@H](N)C2)n(C)c(=O)n(Cc2nc(C)cc(C)n2)c1=O
InChIInChI=1S/C23H32N8O2/c1-6-7-10-25-20-21(28-17(4)30-11-8-9-18(24)13-30)29(5)23(33)31(22(20)32)14-19-26-15(2)12-16(3)27-19/h12,18,25H,8-11,13-14,24H2,1-5H3/t18-/m1/s1
InChIKeyMXCNUGRXNKIXSA-GOSISDBHSA-N
MW452.56 g/mol
LogP0.91
Rot. Bonds5

About 6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione

6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 163791428) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione
PubChem CID163791428
Molecular FormulaC23H32N8O2
Molecular Weight452.56 g/mol
Exact Mass452.26
IUPAC Name6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione
SMILESCC#CCNc1c(N=C(C)N2CCC[C@@H](N)C2)n(C)c(=O)n(Cc2nc(C)cc(C)n2)c1=O
InChIInChI=1S/C23H32N8O2/c1-6-7-10-25-20-21(28-17(4)30-11-8-9-18(24)13-30)29(5)23(33)31(22(20)32)14-19-26-15(2)12-16(3)27-19/h12,18,25H,8-11,13-14,24H2,1-5H3/t18-/m1/s1
InChIKeyMXCNUGRXNKIXSA-GOSISDBHSA-N
XLogP0.91
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione (CID 163791428) is 6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione is CC#CCNc1c(N=C(C)N2CCC[C@@H](N)C2)n(C)c(=O)n(Cc2nc(C)cc(C)n2)c1=O.
What is the InChIKey of 6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is MXCNUGRXNKIXSA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-6-7-10-25-20-21(28-17(4)30-11-8-9-18(24)13-30)29(5)23(33)31(22(20)32)14-19-26-15(2)12-16(3)27-19/h12,18,25H,8-11,13-14,24H2,1-5H3/t18-/m1/s1.
What are the key properties of 6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione?
6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 452.56 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(3R)-3-aminopiperidin-1-yl]ethylideneamino]-5-(but-2-ynylamino)-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 163791428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).