(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide

C20H28N5O3+ — CID 9445560

IUPAC(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)[NH+]2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C20H27N5O3/c1-15(24-9-11-25(12-10-24)20-21-7-4-8-22-20)19(26)23-14-16-5-6-17(27-2)18(13-16)28-3/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,26)/p+1/t15-/m1/s1
InChIKeyJSPDHSZTLZPTHY-OAHLLOKOSA-O
MW386.48 g/mol
LogP-0.10
Rot. Bonds7

About (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide

(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9445560) has the molecular formula C20H28N5O3+ and a molecular weight of 386.48 g/mol. Its IUPAC name is (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID9445560
Molecular FormulaC20H28N5O3+
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Name(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)[NH+]2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C20H27N5O3/c1-15(24-9-11-25(12-10-24)20-21-7-4-8-22-20)19(26)23-14-16-5-6-17(27-2)18(13-16)28-3/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,26)/p+1/t15-/m1/s1
InChIKeyJSPDHSZTLZPTHY-OAHLLOKOSA-O
XLogP-0.10
TPSA81.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445490
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108949887
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 9275269
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109003047
(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 46486397
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459710
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108506303
N-[(4-methoxy-3-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71934378
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111202478
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-yl-3-pyridinyl)urea
CID 51124920
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595564

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide (CID 9445560) is (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide is COc1ccc(CNC(=O)[C@@H](C)[NH+]2CCN(c3ncccn3)CC2)cc1OC.
What is the InChIKey of (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is JSPDHSZTLZPTHY-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H27N5O3/c1-15(24-9-11-25(12-10-24)20-21-7-4-8-22-20)19(26)23-14-16-5-6-17(27-2)18(13-16)28-3/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,26)/p+1/t15-/m1/s1.
What are the key properties of (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 386.48 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9445560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).