N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine

C16H19BrN4O — CID 171998529

IUPACN-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NC2CCN(Cc3ccc(Br)cc3)C2)ncn1
InChIInChI=1S/C16H19BrN4O/c1-22-16-8-15(18-11-19-16)20-14-6-7-21(10-14)9-12-2-4-13(17)5-3-12/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,18,19,20)
InChIKeyQWCBWSMBIHDCNE-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.93
Rot. Bonds5

About N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine

N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine (PubChem CID 171998529) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine
PubChem CID171998529
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NC2CCN(Cc3ccc(Br)cc3)C2)ncn1
InChIInChI=1S/C16H19BrN4O/c1-22-16-8-15(18-11-19-16)20-14-6-7-21(10-14)9-12-2-4-13(17)5-3-12/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,18,19,20)
InChIKeyQWCBWSMBIHDCNE-UHFFFAOYSA-N
XLogP2.93
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine (CID 171998529) is N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine is COc1cc(NC2CCN(Cc3ccc(Br)cc3)C2)ncn1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine?
The InChIKey is QWCBWSMBIHDCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-22-16-8-15(18-11-19-16)20-14-6-7-21(10-14)9-12-2-4-13(17)5-3-12/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,18,19,20).
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine?
N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine has a molecular weight of 363.26 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 171998529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).