N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine

C16H20ClN3O — CID 66324948

IUPACN-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine
SMILESCCOc1ncnc(N(CCCl)Cc2ccccc2)c1C
InChIInChI=1S/C16H20ClN3O/c1-3-21-16-13(2)15(18-12-19-16)20(10-9-17)11-14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3
InChIKeyBGCCBYVATOSTOP-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.43
Rot. Bonds7

About N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine

N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine (PubChem CID 66324948) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine
PubChem CID66324948
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC NameN-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine
SMILESCCOc1ncnc(N(CCCl)Cc2ccccc2)c1C
InChIInChI=1S/C16H20ClN3O/c1-3-21-16-13(2)15(18-12-19-16)20(10-9-17)11-14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3
InChIKeyBGCCBYVATOSTOP-UHFFFAOYSA-N
XLogP3.43
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine (CID 66324948) is N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine is CCOc1ncnc(N(CCCl)Cc2ccccc2)c1C.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine?
The InChIKey is BGCCBYVATOSTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-3-21-16-13(2)15(18-12-19-16)20(10-9-17)11-14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3.
What are the key properties of N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine?
N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine has a molecular weight of 305.81 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine is sourced from PubChem (CID 66324948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).