(1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine

C21H31N5O — CID 99930677

IUPAC(1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine
SMILESC[C@@H](c1ccncn1)N(C)Cc1ccccc1OCCN1CCN(C)CC1
InChIInChI=1S/C21H31N5O/c1-18(20-8-9-22-17-23-20)25(3)16-19-6-4-5-7-21(19)27-15-14-26-12-10-24(2)11-13-26/h4-9,17-18H,10-16H2,1-3H3/t18-/m0/s1
InChIKeyFBMWCDKIFXWAFW-SFHVURJKSA-N
MW369.51 g/mol
LogP2.30
Rot. Bonds8

About (1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine

(1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine (PubChem CID 99930677) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is (1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine
PubChem CID99930677
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name(1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine
SMILESC[C@@H](c1ccncn1)N(C)Cc1ccccc1OCCN1CCN(C)CC1
InChIInChI=1S/C21H31N5O/c1-18(20-8-9-22-17-23-20)25(3)16-19-6-4-5-7-21(19)27-15-14-26-12-10-24(2)11-13-26/h4-9,17-18H,10-16H2,1-3H3/t18-/m0/s1
InChIKeyFBMWCDKIFXWAFW-SFHVURJKSA-N
XLogP2.30
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine with MolForge

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Related Compounds

(1R)-N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1-pyrimidin-4-ylethanamine
CID 124753171
N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methanamine
CID 131906495
N-[[2-(furan-2-yl)phenyl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 77079818
N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine
CID 62438685
1-methyl-4-[3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]propyl]piperazine
CID 170863761
1-[2-[2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]ethyl]-4-methylpiperazine
CID 77088646
1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane
CID 91792612
(1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 99930753
8-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline
CID 24849053
N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 62438868
[2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methanol
CID 2996618
1-methyl-4-[2-[2-[[(3R)-3-propan-2-ylpiperidin-1-yl]methyl]phenoxy]ethyl]piperazine
CID 99930492

Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine?
The IUPAC name of (1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine (CID 99930677) is (1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine.
What is the SMILES notation for (1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine?
The canonical SMILES for (1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine is C[C@@H](c1ccncn1)N(C)Cc1ccccc1OCCN1CCN(C)CC1.
What is the InChIKey of (1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine?
The InChIKey is FBMWCDKIFXWAFW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31N5O/c1-18(20-8-9-22-17-23-20)25(3)16-19-6-4-5-7-21(19)27-15-14-26-12-10-24(2)11-13-26/h4-9,17-18H,10-16H2,1-3H3/t18-/m0/s1.
What are the key properties of (1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine?
(1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine has a molecular weight of 369.51 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine is sourced from PubChem (CID 99930677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).