5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione

C13H22ClN3O2 — CID 66425383

IUPAC5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione
SMILESCC(C)CCC(C)NCCn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C13H22ClN3O2/c1-9(2)4-5-10(3)15-6-7-17-8-11(14)12(18)16-13(17)19/h8-10,15H,4-7H2,1-3H3,(H,16,18,19)
InChIKeyASIDWFBGTVKBMB-UHFFFAOYSA-N
MW287.79 g/mol
LogP1.60
Rot. Bonds7

About 5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione

5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione (PubChem CID 66425383) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione
PubChem CID66425383
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione
SMILESCC(C)CCC(C)NCCn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C13H22ClN3O2/c1-9(2)4-5-10(3)15-6-7-17-8-11(14)12(18)16-13(17)19/h8-10,15H,4-7H2,1-3H3,(H,16,18,19)
InChIKeyASIDWFBGTVKBMB-UHFFFAOYSA-N
XLogP1.60
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione (CID 66425383) is 5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione is CC(C)CCC(C)NCCn1cc(Cl)c(=O)[nH]c1=O.
What is the InChIKey of 5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione?
The InChIKey is ASIDWFBGTVKBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-9(2)4-5-10(3)15-6-7-17-8-11(14)12(18)16-13(17)19/h8-10,15H,4-7H2,1-3H3,(H,16,18,19).
What are the key properties of 5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione?
5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione has a molecular weight of 287.79 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 66425383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).