4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline

C19H27N5O — CID 71917593

IUPAC4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline
SMILESCCOCc1ccc(NCc2cnc(N3CCN(C)CC3)nc2)cc1
InChIInChI=1S/C19H27N5O/c1-3-25-15-16-4-6-18(7-5-16)20-12-17-13-21-19(22-14-17)24-10-8-23(2)9-11-24/h4-7,13-14,20H,3,8-12,15H2,1-2H3
InChIKeyRQCUTVGUYFTLKZ-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.38
Rot. Bonds7

About 4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline

4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline (PubChem CID 71917593) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline
PubChem CID71917593
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline
SMILESCCOCc1ccc(NCc2cnc(N3CCN(C)CC3)nc2)cc1
InChIInChI=1S/C19H27N5O/c1-3-25-15-16-4-6-18(7-5-16)20-12-17-13-21-19(22-14-17)24-10-8-23(2)9-11-24/h4-7,13-14,20H,3,8-12,15H2,1-2H3
InChIKeyRQCUTVGUYFTLKZ-UHFFFAOYSA-N
XLogP2.38
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline?
The IUPAC name of 4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline (CID 71917593) is 4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline.
What is the SMILES notation for 4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline?
The canonical SMILES for 4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline is CCOCc1ccc(NCc2cnc(N3CCN(C)CC3)nc2)cc1.
What is the InChIKey of 4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline?
The InChIKey is RQCUTVGUYFTLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-3-25-15-16-4-6-18(7-5-16)20-12-17-13-21-19(22-14-17)24-10-8-23(2)9-11-24/h4-7,13-14,20H,3,8-12,15H2,1-2H3.
What are the key properties of 4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline?
4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline has a molecular weight of 341.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]aniline is sourced from PubChem (CID 71917593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).