N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine

C19H24BrN5O — CID 171996210

IUPACN-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine
SMILESBrc1cccc(CN2CCC(Nc3nccc(N4CCOCC4)n3)C2)c1
InChIInChI=1S/C19H24BrN5O/c20-16-3-1-2-15(12-16)13-24-7-5-17(14-24)22-19-21-6-4-18(23-19)25-8-10-26-11-9-25/h1-4,6,12,17H,5,7-11,13-14H2,(H,21,22,23)
InChIKeyPGYANSWNWRVNAE-UHFFFAOYSA-N
MW418.34 g/mol
LogP2.76
Rot. Bonds5

About N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine

N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 171996210) has the molecular formula C19H24BrN5O and a molecular weight of 418.34 g/mol. Its IUPAC name is N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID171996210
Molecular FormulaC19H24BrN5O
Molecular Weight418.34 g/mol
Exact Mass417.12
IUPAC NameN-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine
SMILESBrc1cccc(CN2CCC(Nc3nccc(N4CCOCC4)n3)C2)c1
InChIInChI=1S/C19H24BrN5O/c20-16-3-1-2-15(12-16)13-24-7-5-17(14-24)22-19-21-6-4-18(23-19)25-8-10-26-11-9-25/h1-4,6,12,17H,5,7-11,13-14H2,(H,21,22,23)
InChIKeyPGYANSWNWRVNAE-UHFFFAOYSA-N
XLogP2.76
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine (CID 171996210) is N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine is Brc1cccc(CN2CCC(Nc3nccc(N4CCOCC4)n3)C2)c1.
What is the InChIKey of N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is PGYANSWNWRVNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O/c20-16-3-1-2-15(12-16)13-24-7-5-17(14-24)22-19-21-6-4-18(23-19)25-8-10-26-11-9-25/h1-4,6,12,17H,5,7-11,13-14H2,(H,21,22,23).
What are the key properties of N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine?
N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 418.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 171996210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).