3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid

C19H23ClN4O5 — CID 90910826

IUPAC3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nc(Cl)cn(C3CCCN(C(=O)O)C3)c2=O)c(OC)c1
InChIInChI=1S/C19H23ClN4O5/c1-28-14-6-5-12(15(8-14)29-2)9-21-17-18(25)24(11-16(20)22-17)13-4-3-7-23(10-13)19(26)27/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,21,22)(H,26,27)
InChIKeyKLVLRILXUIYSDN-UHFFFAOYSA-N
MW422.87 g/mol
LogP2.84
Rot. Bonds6

About 3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid

3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid (PubChem CID 90910826) has the molecular formula C19H23ClN4O5 and a molecular weight of 422.87 g/mol. Its IUPAC name is 3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid
PubChem CID90910826
Molecular FormulaC19H23ClN4O5
Molecular Weight422.87 g/mol
Exact Mass422.14
IUPAC Name3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CNc2nc(Cl)cn(C3CCCN(C(=O)O)C3)c2=O)c(OC)c1
InChIInChI=1S/C19H23ClN4O5/c1-28-14-6-5-12(15(8-14)29-2)9-21-17-18(25)24(11-16(20)22-17)13-4-3-7-23(10-13)19(26)27/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,21,22)(H,26,27)
InChIKeyKLVLRILXUIYSDN-UHFFFAOYSA-N
XLogP2.84
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,4-dimethoxyphenyl)-5-(dipropylamino)-4-methyl-1H-pyrimidin-6-one
CID 135553004
N-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717548
Benzyl 3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-phenylmethoxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylate
CID 58973296
3-[(2,4-Dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one
CID 58973302
benzyl 3-[3-[(2,4-dimethoxybenzyl)amino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1(2H)-yl]piperidine-1-carboxylate
CID 69338152
3-[3-[(2,4-Dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid
CID 91107332
4-[(4S,5R)-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-fluorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 132147520
3-Amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid
CID 159145603
1-[2-[(4-Methoxyphenyl)methylamino]ethyl]-6-methyl-3-(2-piperidin-2-ylethylamino)pyrazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 160249127
6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]-4-methyl-1,2,4-triazin-5-one
CID 166125177
6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-4-methyl-1,2,4-triazin-5-one
CID 166125232
3-[4-(difluoromethoxy)-2-methoxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one
CID 166125259

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid (CID 90910826) is 3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid is COc1ccc(CNc2nc(Cl)cn(C3CCCN(C(=O)O)C3)c2=O)c(OC)c1.
What is the InChIKey of 3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is KLVLRILXUIYSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O5/c1-28-14-6-5-12(15(8-14)29-2)9-21-17-18(25)24(11-16(20)22-17)13-4-3-7-23(10-13)19(26)27/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,21,22)(H,26,27).
What are the key properties of 3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid?
3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 422.87 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90910826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).