2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide

C21H29N5O3 — CID 135987102

IUPAC2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCOCc1cc(=O)[nH]c(-c2cccc(CN3CCN(CC(=O)N(C)C)CC3)c2)n1
InChIInChI=1S/C21H29N5O3/c1-24(2)20(28)14-26-9-7-25(8-10-26)13-16-5-4-6-17(11-16)21-22-18(15-29-3)12-19(27)23-21/h4-6,11-12H,7-10,13-15H2,1-3H3,(H,22,23,27)
InChIKeyJHYXZHKTKJHSFQ-UHFFFAOYSA-N
MW399.50 g/mol
LogP0.79
Rot. Bonds7

About 2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 135987102) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide
PubChem CID135987102
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCOCc1cc(=O)[nH]c(-c2cccc(CN3CCN(CC(=O)N(C)C)CC3)c2)n1
InChIInChI=1S/C21H29N5O3/c1-24(2)20(28)14-26-9-7-25(8-10-26)13-16-5-4-6-17(11-16)21-22-18(15-29-3)12-19(27)23-21/h4-6,11-12H,7-10,13-15H2,1-3H3,(H,22,23,27)
InChIKeyJHYXZHKTKJHSFQ-UHFFFAOYSA-N
XLogP0.79
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide (CID 135987102) is 2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide is COCc1cc(=O)[nH]c(-c2cccc(CN3CCN(CC(=O)N(C)C)CC3)c2)n1.
What is the InChIKey of 2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is JHYXZHKTKJHSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-24(2)20(28)14-26-9-7-25(8-10-26)13-16-5-4-6-17(11-16)21-22-18(15-29-3)12-19(27)23-21/h4-6,11-12H,7-10,13-15H2,1-3H3,(H,22,23,27).
What are the key properties of 2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide?
2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 399.50 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 135987102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).