N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine

C14H16ClN3O — CID 66327619

IUPACN-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine
SMILESCCOc1ncnc(Nc2ccc(CCl)cc2)c1C
InChIInChI=1S/C14H16ClN3O/c1-3-19-14-10(2)13(16-9-17-14)18-12-6-4-11(8-15)5-7-12/h4-7,9H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyVLNZEKOVGVQVCM-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.67
Rot. Bonds5

About N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine

N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine (PubChem CID 66327619) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine
PubChem CID66327619
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC NameN-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine
SMILESCCOc1ncnc(Nc2ccc(CCl)cc2)c1C
InChIInChI=1S/C14H16ClN3O/c1-3-19-14-10(2)13(16-9-17-14)18-12-6-4-11(8-15)5-7-12/h4-7,9H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyVLNZEKOVGVQVCM-UHFFFAOYSA-N
XLogP3.67
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.67
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

4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
CID 107793322
N-[(4-chlorophenyl)methyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 66326004
N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine
CID 66324701
4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 66326762
4-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]phenol
CID 114332523
6-ethoxy-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19149233
N-(1-chlorobutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327004
6-ethoxy-5-methyl-N-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-amine
CID 66325226
6-ethoxy-5-methyl-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine
CID 66325638
N-(2,5-dimethylpyrrol-1-yl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 79106161
N-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 66325154
N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327620

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine?
The IUPAC name of N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine (CID 66327619) is N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine is CCOc1ncnc(Nc2ccc(CCl)cc2)c1C.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine?
The InChIKey is VLNZEKOVGVQVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-3-19-14-10(2)13(16-9-17-14)18-12-6-4-11(8-15)5-7-12/h4-7,9H,3,8H2,1-2H3,(H,16,17,18).
What are the key properties of N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine?
N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine has a molecular weight of 277.75 g/mol, XLogP of 3.67, 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]-6-ethoxy-5-methylpyrimidin-4-amine is sourced from PubChem (CID 66327619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).