2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine

C8H12ClN3O2 — CID 18450006

IUPAC2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine
SMILESCOC(Cc1cnc(Cl)nc1N)OC
InChIInChI=1S/C8H12ClN3O2/c1-13-6(14-2)3-5-4-11-8(9)12-7(5)10/h4,6H,3H2,1-2H3,(H2,10,11,12)
InChIKeyTUFWVZRRTNKZPQ-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.87
Rot. Bonds4

About 2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine

2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine (PubChem CID 18450006) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine
PubChem CID18450006
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine
SMILESCOC(Cc1cnc(Cl)nc1N)OC
InChIInChI=1S/C8H12ClN3O2/c1-13-6(14-2)3-5-4-11-8(9)12-7(5)10/h4,6H,3H2,1-2H3,(H2,10,11,12)
InChIKeyTUFWVZRRTNKZPQ-UHFFFAOYSA-N
XLogP0.87
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine (CID 18450006) is 2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine is COC(Cc1cnc(Cl)nc1N)OC.
What is the InChIKey of 2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine?
The InChIKey is TUFWVZRRTNKZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-13-6(14-2)3-5-4-11-8(9)12-7(5)10/h4,6H,3H2,1-2H3,(H2,10,11,12).
What are the key properties of 2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine?
2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine has a molecular weight of 217.66 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,2-dimethoxyethyl)pyrimidin-4-amine is sourced from PubChem (CID 18450006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).