N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine

C15H18ClN3O — CID 66331181

IUPACN-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NCC(Cl)c2ccccc2)ncn1
InChIInChI=1S/C15H18ClN3O/c1-2-8-20-15-9-14(18-11-19-15)17-10-13(16)12-6-4-3-5-7-12/h3-7,9,11,13H,2,8,10H2,1H3,(H,17,18,19)
InChIKeyQUBKSWBCBXZGKP-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.66
Rot. Bonds7

About N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine

N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine (PubChem CID 66331181) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine
PubChem CID66331181
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC NameN-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NCC(Cl)c2ccccc2)ncn1
InChIInChI=1S/C15H18ClN3O/c1-2-8-20-15-9-14(18-11-19-15)17-10-13(16)12-6-4-3-5-7-12/h3-7,9,11,13H,2,8,10H2,1H3,(H,17,18,19)
InChIKeyQUBKSWBCBXZGKP-UHFFFAOYSA-N
XLogP3.66
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.66
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-(2-chloro-2-phenylethyl)-6-methoxypyrimidin-4-amine
CID 66317864
N-(2-phenoxyethyl)-6-propoxypyrimidin-4-amine
CID 66329980
1-phenyl-N-(6-propoxypyrimidin-4-yl)ethane-1,2-diamine
CID 66334028
3-methyl-1-N-(6-propoxypyrimidin-4-yl)butane-1,2-diamine
CID 66331778
2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid
CID 66331358
6-butoxy-N-(1-phenylethyl)pyrimidin-4-amine
CID 82453611
N-(2-ethylhexyl)-6-propoxypyrimidin-4-amine
CID 107816415
6-propoxy-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 66327754
2-[(6-methoxypyrimidin-4-yl)amino]-1-phenylethanol
CID 45242537
N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine
CID 66332407
N-[(3-methyl-2-pyridinyl)methyl]-6-propoxypyrimidin-4-amine
CID 66329796
N-[1-(2-chlorophenyl)ethyl]-6-propoxypyrimidin-4-amine
CID 66328797

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine?
The IUPAC name of N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine (CID 66331181) is N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine is CCCOc1cc(NCC(Cl)c2ccccc2)ncn1.
What is the InChIKey of N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine?
The InChIKey is QUBKSWBCBXZGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-2-8-20-15-9-14(18-11-19-15)17-10-13(16)12-6-4-3-5-7-12/h3-7,9,11,13H,2,8,10H2,1H3,(H,17,18,19).
What are the key properties of N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine?
N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine has a molecular weight of 291.78 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine is sourced from PubChem (CID 66331181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).