3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine

C10H17ClN4O2 — CID 114151024

IUPAC3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine
SMILESCOCC(CCN)Nc1nc(OC)ncc1Cl
InChIInChI=1S/C10H17ClN4O2/c1-16-6-7(3-4-12)14-9-8(11)5-13-10(15-9)17-2/h5,7H,3-4,6,12H2,1-2H3,(H,13,14,15)
InChIKeyNOHQFGMLWBPPJM-UHFFFAOYSA-N
MW260.73 g/mol
LogP0.91
Rot. Bonds7

About 3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine

3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine (PubChem CID 114151024) has the molecular formula C10H17ClN4O2 and a molecular weight of 260.73 g/mol. Its IUPAC name is 3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine
PubChem CID114151024
Molecular FormulaC10H17ClN4O2
Molecular Weight260.73 g/mol
Exact Mass260.10
IUPAC Name3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine
SMILESCOCC(CCN)Nc1nc(OC)ncc1Cl
InChIInChI=1S/C10H17ClN4O2/c1-16-6-7(3-4-12)14-9-8(11)5-13-10(15-9)17-2/h5,7H,3-4,6,12H2,1-2H3,(H,13,14,15)
InChIKeyNOHQFGMLWBPPJM-UHFFFAOYSA-N
XLogP0.91
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine?
The IUPAC name of 3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine (CID 114151024) is 3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine.
What is the SMILES notation for 3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine?
The canonical SMILES for 3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine is COCC(CCN)Nc1nc(OC)ncc1Cl.
What is the InChIKey of 3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine?
The InChIKey is NOHQFGMLWBPPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4O2/c1-16-6-7(3-4-12)14-9-8(11)5-13-10(15-9)17-2/h5,7H,3-4,6,12H2,1-2H3,(H,13,14,15).
What are the key properties of 3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine?
3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine has a molecular weight of 260.73 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-2-methoxypyrimidin-4-yl)-4-methoxybutane-1,3-diamine is sourced from PubChem (CID 114151024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).