5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one

C11H18ClN3O2 — CID 136975181

IUPAC5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one
SMILESCC(C)CCOCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O2/c1-8(2)3-5-17-6-4-13-10-9(12)11(16)15-7-14-10/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyVNGWIMQKNLMTCM-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.90
Rot. Bonds7

About 5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one

5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136975181) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one
PubChem CID136975181
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one
SMILESCC(C)CCOCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3O2/c1-8(2)3-5-17-6-4-13-10-9(12)11(16)15-7-14-10/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyVNGWIMQKNLMTCM-UHFFFAOYSA-N
XLogP1.90
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896832
5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136975764
4-[3-(2-aminoethoxy)propylamino]-5-chloro-1H-pyrimidin-6-one
CID 136730545
5-chloro-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136764969
5-chloro-4-[2-(cyclopropylmethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136764986
5-chloro-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one
CID 136764996
2-[2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]ethoxy]acetamide
CID 136805709
5-chloro-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820292
5-chloro-4-[(2-ethoxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136954500
5-iodo-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956476
4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956477
5-iodo-4-[2-(2-methylpropoxy)ethylamino]-1H-pyrimidin-6-one
CID 136957284

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one (CID 136975181) is 5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one is CC(C)CCOCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is VNGWIMQKNLMTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-8(2)3-5-17-6-4-13-10-9(12)11(16)15-7-14-10/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one?
5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 259.74 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(3-methylbutoxy)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).