butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate

C9H11Cl2N3O2 — CID 19094597

IUPACbutyl 2-amino-4,6-dichloropyrimidine-5-carboxylate
SMILESCCCCOC(=O)c1c(Cl)nc(N)nc1Cl
InChIInChI=1S/C9H11Cl2N3O2/c1-2-3-4-16-8(15)5-6(10)13-9(12)14-7(5)11/h2-4H2,1H3,(H2,12,13,14)
InChIKeyJNLIFBFZRVCXHB-UHFFFAOYSA-N
MW264.11 g/mol
LogP2.32
Rot. Bonds4

About butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate

butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate (PubChem CID 19094597) has the molecular formula C9H11Cl2N3O2 and a molecular weight of 264.11 g/mol. Its IUPAC name is butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebutyl 2-amino-4,6-dichloropyrimidine-5-carboxylate
PubChem CID19094597
Molecular FormulaC9H11Cl2N3O2
Molecular Weight264.11 g/mol
Exact Mass263.02
IUPAC Namebutyl 2-amino-4,6-dichloropyrimidine-5-carboxylate
SMILESCCCCOC(=O)c1c(Cl)nc(N)nc1Cl
InChIInChI=1S/C9H11Cl2N3O2/c1-2-3-4-16-8(15)5-6(10)13-9(12)14-7(5)11/h2-4H2,1H3,(H2,12,13,14)
InChIKeyJNLIFBFZRVCXHB-UHFFFAOYSA-N
XLogP2.32
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylate
CID 533817
Methyl 4,6-dichloropyrimidine-5-carboxylate
CID 24820741
Methyl 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxylate
CID 71304416
Methyl 4,6-dichloro-2-methylpyrimidine-5-carboxylate
CID 130056470
1,1-Dimethylprop-2-yn-1-yl 4,6-dichloropyrimidine-5-carboxylate
CID 642703
Prop-2-ynyl 4,6-dichloropyrimidine-5-carboxylate
CID 12163361
But-3-ynyl 4,6-dichloropyrimidine-5-carboxylate
CID 12163362
Ethyl 4-chloro-2-(methylamino)-5-pyrimidinecarboxylate
CID 12901700
Methyl 2,4,6-trichloropyrimidine-5-carboxylate
CID 13264362
Ethyl 2-amino-4,6-dichloropyrimidine-5-carboxylate
CID 18926906
Methyl 2-amino-4,6-dichloropyrimidine-5-carboxylate
CID 19094601
Ethyl 2,4,6-trichloropyrimidine-5-carboxylate
CID 21559811

Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate?
The IUPAC name of butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate (CID 19094597) is butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate.
What is the SMILES notation for butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate?
The canonical SMILES for butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate is CCCCOC(=O)c1c(Cl)nc(N)nc1Cl.
What is the InChIKey of butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate?
The InChIKey is JNLIFBFZRVCXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3O2/c1-2-3-4-16-8(15)5-6(10)13-9(12)14-7(5)11/h2-4H2,1H3,(H2,12,13,14).
What are the key properties of butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate?
butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate has a molecular weight of 264.11 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate is sourced from PubChem (CID 19094597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).