N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine

C13H14ClN3O — CID 112639276

IUPACN-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine
SMILESCCOc1ccnc(Nc2ccc(CCl)cc2)n1
InChIInChI=1S/C13H14ClN3O/c1-2-18-12-7-8-15-13(17-12)16-11-5-3-10(9-14)4-6-11/h3-8H,2,9H2,1H3,(H,15,16,17)
InChIKeyWTJQUYVRDORQSH-UHFFFAOYSA-N
MW263.73 g/mol
LogP3.36
Rot. Bonds5

About N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine

N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine (PubChem CID 112639276) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine
PubChem CID112639276
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine
SMILESCCOc1ccnc(Nc2ccc(CCl)cc2)n1
InChIInChI=1S/C13H14ClN3O/c1-2-18-12-7-8-15-13(17-12)16-11-5-3-10(9-14)4-6-11/h3-8H,2,9H2,1H3,(H,15,16,17)
InChIKeyWTJQUYVRDORQSH-UHFFFAOYSA-N
XLogP3.36
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloropropan-2-yl)-4-ethoxypyrimidin-2-amine
CID 112639273
N-(1,3-dichloro-2-methylpropan-2-yl)-4-ethoxypyrimidin-2-amine
CID 112639440
4-ethoxy-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 112636470
4-ethoxy-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112636517
N-[4-(2-chloroethyl)phenyl]-4-methylpyrimidin-2-amine
CID 65027900
4-ethoxy-N-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine
CID 115974875
N-cyclopropyl-4-ethoxypyrimidin-2-amine
CID 94830398
4-N-(4-methoxypyrimidin-2-yl)benzene-1,4-diamine
CID 63214957
N-[4-(chloromethyl)phenyl]-2-methylpyrimidin-4-amine
CID 65029159
N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine
CID 112639280
4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid
CID 115974005
N-(2,5-dimethylpyrrol-1-yl)-4-ethoxypyrimidin-2-amine
CID 112638153

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine?
The IUPAC name of N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine (CID 112639276) is N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine is CCOc1ccnc(Nc2ccc(CCl)cc2)n1.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine?
The InChIKey is WTJQUYVRDORQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-2-18-12-7-8-15-13(17-12)16-11-5-3-10(9-14)4-6-11/h3-8H,2,9H2,1H3,(H,15,16,17).
What are the key properties of N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine?
N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine has a molecular weight of 263.73 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine is sourced from PubChem (CID 112639276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).