2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine

C9H14ClN3O2 — CID 121204746

IUPAC2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine
SMILESCOC(CN(C)c1ccnc(Cl)n1)OC
InChIInChI=1S/C9H14ClN3O2/c1-13(6-8(14-2)15-3)7-4-5-11-9(10)12-7/h4-5,8H,6H2,1-3H3
InChIKeyBMMVPZQOQGEIAQ-UHFFFAOYSA-N
MW231.68 g/mol
LogP1.19
Rot. Bonds5

About 2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine

2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine (PubChem CID 121204746) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine
PubChem CID121204746
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine
SMILESCOC(CN(C)c1ccnc(Cl)n1)OC
InChIInChI=1S/C9H14ClN3O2/c1-13(6-8(14-2)15-3)7-4-5-11-9(10)12-7/h4-5,8H,6H2,1-3H3
InChIKeyBMMVPZQOQGEIAQ-UHFFFAOYSA-N
XLogP1.19
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.19
H-Bond Donors ≤ 50
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-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine (CID 121204746) is 2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine is COC(CN(C)c1ccnc(Cl)n1)OC.
What is the InChIKey of 2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine?
The InChIKey is BMMVPZQOQGEIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-13(6-8(14-2)15-3)7-4-5-11-9(10)12-7/h4-5,8H,6H2,1-3H3.
What are the key properties of 2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine?
2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine has a molecular weight of 231.68 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-dimethoxyethyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 121204746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).