5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one

C13H20ClN3O2 — CID 136976693

IUPAC5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one
SMILESCCC1(CC)CC(Nc2nc[nH]c(=O)c2Cl)CCO1
InChIInChI=1S/C13H20ClN3O2/c1-3-13(4-2)7-9(5-6-19-13)17-11-10(14)12(18)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyPBHLNYLQPFNUDJ-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.57
Rot. Bonds4

About 5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136976693) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one
PubChem CID136976693
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one
SMILESCCC1(CC)CC(Nc2nc[nH]c(=O)c2Cl)CCO1
InChIInChI=1S/C13H20ClN3O2/c1-3-13(4-2)7-9(5-6-19-13)17-11-10(14)12(18)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyPBHLNYLQPFNUDJ-UHFFFAOYSA-N
XLogP2.57
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one (CID 136976693) is 5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one is CCC1(CC)CC(Nc2nc[nH]c(=O)c2Cl)CCO1.
What is the InChIKey of 5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is PBHLNYLQPFNUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-3-13(4-2)7-9(5-6-19-13)17-11-10(14)12(18)16-8-15-11/h8-9H,3-7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 285.77 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2,2-diethyloxan-4-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).