3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea

C21H23ClN6O5 — CID 138608477

IUPAC3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCOC(OC)c1nc(N(C)C(=O)Nc2cc(Cl)c(C#N)cn2)ccc1CN1CCOCC1=O
InChIInChI=1S/C21H23ClN6O5/c1-27(21(30)25-16-8-15(22)14(9-23)10-24-16)17-5-4-13(19(26-17)20(31-2)32-3)11-28-6-7-33-12-18(28)29/h4-5,8,10,20H,6-7,11-12H2,1-3H3,(H,24,25,30)
InChIKeyRCJHPHQHHQTDBN-UHFFFAOYSA-N
MW474.91 g/mol
LogP2.32
Rot. Bonds7

About 3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea

3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 138608477) has the molecular formula C21H23ClN6O5 and a molecular weight of 474.91 g/mol. Its IUPAC name is 3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea
PubChem CID138608477
Molecular FormulaC21H23ClN6O5
Molecular Weight474.91 g/mol
Exact Mass474.14
IUPAC Name3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCOC(OC)c1nc(N(C)C(=O)Nc2cc(Cl)c(C#N)cn2)ccc1CN1CCOCC1=O
InChIInChI=1S/C21H23ClN6O5/c1-27(21(30)25-16-8-15(22)14(9-23)10-24-16)17-5-4-13(19(26-17)20(31-2)32-3)11-28-6-7-33-12-18(28)29/h4-5,8,10,20H,6-7,11-12H2,1-3H3,(H,24,25,30)
InChIKeyRCJHPHQHHQTDBN-UHFFFAOYSA-N
XLogP2.32
TPSA129.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea
CID 138608596
3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 138633395
3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 122573588
3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea
CID 174180143
3-[5-cyano-4-(oxetan-3-ylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 146665404
3-[5-cyano-4-(cyclopropylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 146620341
3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 160586438
3-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 159938875
3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-ethyl-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-(hydroxymethyl)-2-pyridinyl]-1-methylurea;3-(dimethoxymethyl)-4-ethyl-N-methylaniline;[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methanol;phenyl N-[6-(dimethoxymethyl)-5-ethyl-2-pyridinyl]-N-methylcarbamate
CID 160973728
3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 146620255
N-[5-cyano-4-[3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-7-formyl-6-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 155519199
3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 134182154

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea?
The IUPAC name of 3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea (CID 138608477) is 3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea.
What is the SMILES notation for 3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea?
The canonical SMILES for 3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea is COC(OC)c1nc(N(C)C(=O)Nc2cc(Cl)c(C#N)cn2)ccc1CN1CCOCC1=O.
What is the InChIKey of 3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea?
The InChIKey is RCJHPHQHHQTDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O5/c1-27(21(30)25-16-8-15(22)14(9-23)10-24-16)17-5-4-13(19(26-17)20(31-2)32-3)11-28-6-7-33-12-18(28)29/h4-5,8,10,20H,6-7,11-12H2,1-3H3,(H,24,25,30).
What are the key properties of 3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea?
3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 474.91 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-cyano-2-pyridinyl)-1-[6-(dimethoxymethyl)-5-[(3-oxomorpholin-4-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 138608477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).