4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate

C20H27N5O3 — CID 154961891

IUPAC4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate
SMILES[H]/N=C/c1nc(NCc2ccc(C)c(C)c2)[nH]c(=O)c1NCCCCOC(C)=O
InChIInChI=1S/C20H27N5O3/c1-13-6-7-16(10-14(13)2)12-23-20-24-17(11-21)18(19(27)25-20)22-8-4-5-9-28-15(3)26/h6-7,10-11,21-22H,4-5,8-9,12H2,1-3H3,(H2,23,24,25,27)/b21-11+
InChIKeyCUGZADIEJKNQMQ-SRZZPIQSSA-N
MW385.47 g/mol
LogP2.75
Rot. Bonds10

About 4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate

4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate (PubChem CID 154961891) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate.

Molecular Properties

Compound Name4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate
PubChem CID154961891
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate
SMILES[H]/N=C/c1nc(NCc2ccc(C)c(C)c2)[nH]c(=O)c1NCCCCOC(C)=O
InChIInChI=1S/C20H27N5O3/c1-13-6-7-16(10-14(13)2)12-23-20-24-17(11-21)18(19(27)25-20)22-8-4-5-9-28-15(3)26/h6-7,10-11,21-22H,4-5,8-9,12H2,1-3H3,(H2,23,24,25,27)/b21-11+
InChIKeyCUGZADIEJKNQMQ-SRZZPIQSSA-N
XLogP2.75
TPSA119.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate?
The IUPAC name of 4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate (CID 154961891) is 4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate.
What is the SMILES notation for 4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate?
The canonical SMILES for 4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate is [H]/N=C/c1nc(NCc2ccc(C)c(C)c2)[nH]c(=O)c1NCCCCOC(C)=O.
What is the InChIKey of 4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate?
The InChIKey is CUGZADIEJKNQMQ-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-13-6-7-16(10-14(13)2)12-23-20-24-17(11-21)18(19(27)25-20)22-8-4-5-9-28-15(3)26/h6-7,10-11,21-22H,4-5,8-9,12H2,1-3H3,(H2,23,24,25,27)/b21-11+.
What are the key properties of 4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate?
4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate has a molecular weight of 385.47 g/mol, XLogP of 2.75, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,4-dimethylphenyl)methylamino]-4-methanimidoyl-6-oxo-1H-pyrimidin-5-yl]amino]butyl acetate is sourced from PubChem (CID 154961891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).