N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine

C17H20ClN3O2 — CID 15956129

IUPACN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine
SMILESCOCc1ccnc(Nc2ccc(Cl)c(OCC=C(C)C)c2)n1
InChIInChI=1S/C17H20ClN3O2/c1-12(2)7-9-23-16-10-13(4-5-15(16)18)20-17-19-8-6-14(21-17)11-22-3/h4-8,10H,9,11H2,1-3H3,(H,19,20,21)
InChIKeyHQSPEMUBMRLPGB-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.36
Rot. Bonds7

About N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine (PubChem CID 15956129) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine
PubChem CID15956129
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine
SMILESCOCc1ccnc(Nc2ccc(Cl)c(OCC=C(C)C)c2)n1
InChIInChI=1S/C17H20ClN3O2/c1-12(2)7-9-23-16-10-13(4-5-15(16)18)20-17-19-8-6-14(21-17)11-22-3/h4-8,10H,9,11H2,1-3H3,(H,19,20,21)
InChIKeyHQSPEMUBMRLPGB-UHFFFAOYSA-N
XLogP4.36
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine (CID 15956129) is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine is COCc1ccnc(Nc2ccc(Cl)c(OCC=C(C)C)c2)n1.
What is the InChIKey of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine?
The InChIKey is HQSPEMUBMRLPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-12(2)7-9-23-16-10-13(4-5-15(16)18)20-17-19-8-6-14(21-17)11-22-3/h4-8,10H,9,11H2,1-3H3,(H,19,20,21).
What are the key properties of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine?
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine has a molecular weight of 333.82 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(methoxymethyl)pyrimidin-2-amine is sourced from PubChem (CID 15956129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).