N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine

C20H27N5O — CID 102563230

IUPACN-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCOc1cccc(N2CCC(CNc3cc(N4CCCC4)ncn3)C2)c1
InChIInChI=1S/C20H27N5O/c1-26-18-6-4-5-17(11-18)25-10-7-16(14-25)13-21-19-12-20(23-15-22-19)24-8-2-3-9-24/h4-6,11-12,15-16H,2-3,7-10,13-14H2,1H3,(H,21,22,23)
InChIKeyRTHUDATWQLUIMC-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.02
Rot. Bonds6

About N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine

N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 102563230) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID102563230
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC NameN-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCOc1cccc(N2CCC(CNc3cc(N4CCCC4)ncn3)C2)c1
InChIInChI=1S/C20H27N5O/c1-26-18-6-4-5-17(11-18)25-10-7-16(14-25)13-21-19-12-20(23-15-22-19)24-8-2-3-9-24/h4-6,11-12,15-16H,2-3,7-10,13-14H2,1H3,(H,21,22,23)
InChIKeyRTHUDATWQLUIMC-UHFFFAOYSA-N
XLogP3.02
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine (CID 102563230) is N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine is COc1cccc(N2CCC(CNc3cc(N4CCCC4)ncn3)C2)c1.
What is the InChIKey of N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is RTHUDATWQLUIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-26-18-6-4-5-17(11-18)25-10-7-16(14-25)13-21-19-12-20(23-15-22-19)24-8-2-3-9-24/h4-6,11-12,15-16H,2-3,7-10,13-14H2,1H3,(H,21,22,23).
What are the key properties of N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 353.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-6-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 102563230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).