3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide

C20H27N5O2 — CID 137151134

IUPAC3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide
SMILESCCN1CCC[C@H](CN(C)C(=O)c2cccc(-c3cc(=O)[nH]c(N)n3)c2)C1
InChIInChI=1S/C20H27N5O2/c1-3-25-9-5-6-14(13-25)12-24(2)19(27)16-8-4-7-15(10-16)17-11-18(26)23-20(21)22-17/h4,7-8,10-11,14H,3,5-6,9,12-13H2,1-2H3,(H3,21,22,23,26)/t14-/m1/s1
InChIKeyWBPRWNWRZJYVGR-CQSZACIVSA-N
MW369.47 g/mol
LogP1.82
Rot. Bonds5

About 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide

3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide (PubChem CID 137151134) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide
PubChem CID137151134
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide
SMILESCCN1CCC[C@H](CN(C)C(=O)c2cccc(-c3cc(=O)[nH]c(N)n3)c2)C1
InChIInChI=1S/C20H27N5O2/c1-3-25-9-5-6-14(13-25)12-24(2)19(27)16-8-4-7-15(10-16)17-11-18(26)23-20(21)22-17/h4,7-8,10-11,14H,3,5-6,9,12-13H2,1-2H3,(H3,21,22,23,26)/t14-/m1/s1
InChIKeyWBPRWNWRZJYVGR-CQSZACIVSA-N
XLogP1.82
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide (CID 137151134) is 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide is CCN1CCC[C@H](CN(C)C(=O)c2cccc(-c3cc(=O)[nH]c(N)n3)c2)C1.
What is the InChIKey of 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide?
The InChIKey is WBPRWNWRZJYVGR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-3-25-9-5-6-14(13-25)12-24(2)19(27)16-8-4-7-15(10-16)17-11-18(26)23-20(21)22-17/h4,7-8,10-11,14H,3,5-6,9,12-13H2,1-2H3,(H3,21,22,23,26)/t14-/m1/s1.
What are the key properties of 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide?
3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide has a molecular weight of 369.47 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 137151134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).