N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine

C17H20ClN3O3 — CID 15956130

IUPACN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(Nc2ccc(Cl)c(OCC=C(C)C)c2)n1
InChIInChI=1S/C17H20ClN3O3/c1-11(2)7-8-24-14-9-12(5-6-13(14)18)19-17-20-15(22-3)10-16(21-17)23-4/h5-7,9-10H,8H2,1-4H3,(H,19,20,21)
InChIKeyZMEVHLZQVRWHBJ-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.24
Rot. Bonds7

About N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine (PubChem CID 15956130) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine
PubChem CID15956130
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(Nc2ccc(Cl)c(OCC=C(C)C)c2)n1
InChIInChI=1S/C17H20ClN3O3/c1-11(2)7-8-24-14-9-12(5-6-13(14)18)19-17-20-15(22-3)10-16(21-17)23-4/h5-7,9-10H,8H2,1-4H3,(H,19,20,21)
InChIKeyZMEVHLZQVRWHBJ-UHFFFAOYSA-N
XLogP4.24
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methoxy-pyrimidin-2-amine
CID 11537036
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methyl-pyrimidin-2-amine
CID 11601905
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine
CID 15956123
N2-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
CID 15956127
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methoxy-1,3,5-triazin-2-amine
CID 16074540
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 15956124
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanyl-pyrimidin-2-amine
CID 15956125
[2-[4-Chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol
CID 15956128
N2-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methyl-pyrimidine-2,4-diamine
CID 15956131
6-chloro-N2-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
CID 15956132
5-bromo-N2-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
CID 15956134
N4-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 16074541

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine (CID 15956130) is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine is COc1cc(OC)nc(Nc2ccc(Cl)c(OCC=C(C)C)c2)n1.
What is the InChIKey of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine?
The InChIKey is ZMEVHLZQVRWHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-11(2)7-8-24-14-9-12(5-6-13(14)18)19-17-20-15(22-3)10-16(21-17)23-4/h5-7,9-10H,8H2,1-4H3,(H,19,20,21).
What are the key properties of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine?
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine has a molecular weight of 349.82 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 15956130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).