6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide

C17H17ClN6O2 — CID 176590772

IUPAC6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
SMILES[C-]#[N+]C[C@@H]1CNC[C@@H](c2cc(Cl)nc(-c3cc(C(=O)NC)ncn3)c2)O1
InChIInChI=1S/C17H17ClN6O2/c1-19-6-11-7-21-8-15(26-11)10-3-13(24-16(18)4-10)12-5-14(17(25)20-2)23-9-22-12/h3-5,9,11,15,21H,6-8H2,2H3,(H,20,25)/t11-,15+/m1/s1
InChIKeyCTEDJAJAIUFQOI-ABAIWWIYSA-N
MW372.82 g/mol
LogP1.50
Rot. Bonds4

About 6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide

6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide (PubChem CID 176590772) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is 6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
PubChem CID176590772
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
SMILES[C-]#[N+]C[C@@H]1CNC[C@@H](c2cc(Cl)nc(-c3cc(C(=O)NC)ncn3)c2)O1
InChIInChI=1S/C17H17ClN6O2/c1-19-6-11-7-21-8-15(26-11)10-3-13(24-16(18)4-10)12-5-14(17(25)20-2)23-9-22-12/h3-5,9,11,15,21H,6-8H2,2H3,(H,20,25)/t11-,15+/m1/s1
InChIKeyCTEDJAJAIUFQOI-ABAIWWIYSA-N
XLogP1.50
TPSA93.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide with MolForge

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Related Compounds

6-[6-chloro-4-[6-[(dimethylamino)methyl]morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590562
6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590800
6-[6-chloro-4-[(2R)-1-methylsulfinylpiperazin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590819
6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590916
tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate
CID 176590804
6-[6-chloro-4-[3-(cyanomethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590943
tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate
CID 176676962
6-ethyl-N-methylpyrimidine-4-carboxamide
CID 148883482
6-[[(4R)-azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
CID 124641367
5-(azetidin-3-yl)-N-methylpyridine-2-carboxamide
CID 171487958
N-methyl-4-(morpholin-2-ylmethoxy)pyridine-2-carboxamide
CID 114468972
tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate
CID 176590951

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide (CID 176590772) is 6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide is [C-]#[N+]C[C@@H]1CNC[C@@H](c2cc(Cl)nc(-c3cc(C(=O)NC)ncn3)c2)O1.
What is the InChIKey of 6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is CTEDJAJAIUFQOI-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c1-19-6-11-7-21-8-15(26-11)10-3-13(24-16(18)4-10)12-5-14(17(25)20-2)23-9-22-12/h3-5,9,11,15,21H,6-8H2,2H3,(H,20,25)/t11-,15+/m1/s1.
What are the key properties of 6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide?
6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 372.82 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-4-[(2R,6S)-6-(isocyanomethyl)morpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 176590772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).