N-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine

C16H19BrN4O — CID 167756784

IUPACN-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine
SMILESNCCC1CC(Nc2cc(Oc3ccccc3Br)ncn2)C1
InChIInChI=1S/C16H19BrN4O/c17-13-3-1-2-4-14(13)22-16-9-15(19-10-20-16)21-12-7-11(8-12)5-6-18/h1-4,9-12H,5-8,18H2,(H,19,20,21)
InChIKeySCMIOESWTCDYOT-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.57
Rot. Bonds6

About N-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine

N-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine (PubChem CID 167756784) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is N-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine
PubChem CID167756784
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC NameN-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine
SMILESNCCC1CC(Nc2cc(Oc3ccccc3Br)ncn2)C1
InChIInChI=1S/C16H19BrN4O/c17-13-3-1-2-4-14(13)22-16-9-15(19-10-20-16)21-12-7-11(8-12)5-6-18/h1-4,9-12H,5-8,18H2,(H,19,20,21)
InChIKeySCMIOESWTCDYOT-UHFFFAOYSA-N
XLogP3.57
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine?
The IUPAC name of N-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine (CID 167756784) is N-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine.
What is the SMILES notation for N-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine?
The canonical SMILES for N-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine is NCCC1CC(Nc2cc(Oc3ccccc3Br)ncn2)C1.
What is the InChIKey of N-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine?
The InChIKey is SCMIOESWTCDYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c17-13-3-1-2-4-14(13)22-16-9-15(19-10-20-16)21-12-7-11(8-12)5-6-18/h1-4,9-12H,5-8,18H2,(H,19,20,21).
What are the key properties of N-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine?
N-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine has a molecular weight of 363.26 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethyl)cyclobutyl]-6-(2-bromophenoxy)pyrimidin-4-amine is sourced from PubChem (CID 167756784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).