6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione

C16H19Cl2N3O3 — CID 11057774

IUPAC6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione
SMILESCOCCCCn1c(=O)cc(NCc2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C16H19Cl2N3O3/c1-24-7-3-2-6-21-15(22)9-14(20-16(21)23)19-10-11-4-5-12(17)13(18)8-11/h4-5,8-9,19H,2-3,6-7,10H2,1H3,(H,20,23)
InChIKeyKBVQSQXMTYTXKG-UHFFFAOYSA-N
MW372.25 g/mol
LogP2.88
Rot. Bonds8

About 6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione

6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione (PubChem CID 11057774) has the molecular formula C16H19Cl2N3O3 and a molecular weight of 372.25 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione
PubChem CID11057774
Molecular FormulaC16H19Cl2N3O3
Molecular Weight372.25 g/mol
Exact Mass371.08
IUPAC Name6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione
SMILESCOCCCCn1c(=O)cc(NCc2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C16H19Cl2N3O3/c1-24-7-3-2-6-21-15(22)9-14(20-16(21)23)19-10-11-4-5-12(17)13(18)8-11/h4-5,8-9,19H,2-3,6-7,10H2,1H3,(H,20,23)
InChIKeyKBVQSQXMTYTXKG-UHFFFAOYSA-N
XLogP2.88
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione (CID 11057774) is 6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione is COCCCCn1c(=O)cc(NCc2ccc(Cl)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione?
The InChIKey is KBVQSQXMTYTXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O3/c1-24-7-3-2-6-21-15(22)9-14(20-16(21)23)19-10-11-4-5-12(17)13(18)8-11/h4-5,8-9,19H,2-3,6-7,10H2,1H3,(H,20,23).
What are the key properties of 6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione?
6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione has a molecular weight of 372.25 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methylamino]-3-(4-methoxybutyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11057774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).