5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine

C11H17ClN4O — CID 114106963

IUPAC5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine
SMILESCCC1OCCC1CNc1ncnc(N)c1Cl
InChIInChI=1S/C11H17ClN4O/c1-2-8-7(3-4-17-8)5-14-11-9(12)10(13)15-6-16-11/h6-8H,2-5H2,1H3,(H3,13,14,15,16)
InChIKeyPHMLEBFJSJLPKW-UHFFFAOYSA-N
MW256.74 g/mol
LogP1.94
Rot. Bonds4

About 5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine

5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 114106963) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is 5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine
PubChem CID114106963
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC Name5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine
SMILESCCC1OCCC1CNc1ncnc(N)c1Cl
InChIInChI=1S/C11H17ClN4O/c1-2-8-7(3-4-17-8)5-14-11-9(12)10(13)15-6-16-11/h6-8H,2-5H2,1H3,(H3,13,14,15,16)
InChIKeyPHMLEBFJSJLPKW-UHFFFAOYSA-N
XLogP1.94
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine (CID 114106963) is 5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine is CCC1OCCC1CNc1ncnc(N)c1Cl.
What is the InChIKey of 5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine?
The InChIKey is PHMLEBFJSJLPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O/c1-2-8-7(3-4-17-8)5-14-11-9(12)10(13)15-6-16-11/h6-8H,2-5H2,1H3,(H3,13,14,15,16).
What are the key properties of 5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine?
5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 256.74 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(2-ethyloxolan-3-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 114106963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).