2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine

C37H50N8O8 — CID 159538563

IUPAC2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine
SMILESCC(=O)Nc1cc(C(=O)O)ccn1.Cc1ccnc(N)c1.[2H]C([2H])(C)c1ccnc(NC(=O)OC(C)(C)C)c1.[2H]C([2H])(O)c1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H18N2O2.C11H16N2O3.C8H8N2O3.C6H8N2/c1-5-9-6-7-13-10(8-9)14-11(15)16-12(2,3)4;1-11(2,3)16-10(15)13-9-6-8(7-14)4-5-12-9;1-5(11)10-7-4-6(8(12)13)2-3-9-7;1-5-2-3-8-6(7)4-5/h6-8H,5H2,1-4H3,(H,13,14,15);4-6,14H,7H2,1-3H3,(H,12,13,15);2-4H,1H3,(H,12,13)(H,9,10,11);2-4H,1H3,(H2,7,8)/i5D2;7D2;;
InChIKeyMDXDZZRCFVLFCA-RFVFLOSZSA-N
MW738.88 g/mol
LogP6.62
Rot. Bonds6

About 2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine

2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine (PubChem CID 159538563) has the molecular formula C37H50N8O8 and a molecular weight of 738.88 g/mol. Its IUPAC name is 2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine.

Molecular Properties

Compound Name2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine
PubChem CID159538563
Molecular FormulaC37H50N8O8
Molecular Weight738.88 g/mol
Exact Mass738.40
IUPAC Name2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine
SMILESCC(=O)Nc1cc(C(=O)O)ccn1.Cc1ccnc(N)c1.[2H]C([2H])(C)c1ccnc(NC(=O)OC(C)(C)C)c1.[2H]C([2H])(O)c1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H18N2O2.C11H16N2O3.C8H8N2O3.C6H8N2/c1-5-9-6-7-13-10(8-9)14-11(15)16-12(2,3)4;1-11(2,3)16-10(15)13-9-6-8(7-14)4-5-12-9;1-5(11)10-7-4-6(8(12)13)2-3-9-7;1-5-2-3-8-6(7)4-5/h6-8H,5H2,1-4H3,(H,13,14,15);4-6,14H,7H2,1-3H3,(H,12,13,15);2-4H,1H3,(H,12,13)(H,9,10,11);2-4H,1H3,(H2,7,8)/i5D2;7D2;;
InChIKeyMDXDZZRCFVLFCA-RFVFLOSZSA-N
XLogP6.62
TPSA240.87 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500738.88
LogP ≤ 56.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine?
The IUPAC name of 2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine (CID 159538563) is 2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine.
What is the SMILES notation for 2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine?
The canonical SMILES for 2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine is CC(=O)Nc1cc(C(=O)O)ccn1.Cc1ccnc(N)c1.[2H]C([2H])(C)c1ccnc(NC(=O)OC(C)(C)C)c1.[2H]C([2H])(O)c1ccnc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of 2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine?
The InChIKey is MDXDZZRCFVLFCA-RFVFLOSZSA-N. The full InChI is InChI=1S/C12H18N2O2.C11H16N2O3.C8H8N2O3.C6H8N2/c1-5-9-6-7-13-10(8-9)14-11(15)16-12(2,3)4;1-11(2,3)16-10(15)13-9-6-8(7-14)4-5-12-9;1-5(11)10-7-4-6(8(12)13)2-3-9-7;1-5-2-3-8-6(7)4-5/h6-8H,5H2,1-4H3,(H,13,14,15);4-6,14H,7H2,1-3H3,(H,12,13,15);2-4H,1H3,(H,12,13)(H,9,10,11);2-4H,1H3,(H2,7,8)/i5D2;7D2;;.
What are the key properties of 2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine?
2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine has a molecular weight of 738.88 g/mol, XLogP of 6.62, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidopyridine-4-carboxylic acid;tert-butyl N-[4-(1,1-dideuterioethyl)-2-pyridinyl]carbamate;tert-butyl N-[4-[dideuterio(hydroxy)methyl]-2-pyridinyl]carbamate;4-methylpyridin-2-amine is sourced from PubChem (CID 159538563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).