1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea

C11H16ClN5O — CID 57137940

IUPAC1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea
SMILESCN(C)C(N)=NC(=O)NCCc1ncccc1Cl
InChIInChI=1S/C11H16ClN5O/c1-17(2)10(13)16-11(18)15-7-5-9-8(12)4-3-6-14-9/h3-4,6H,5,7H2,1-2H3,(H3,13,15,16,18)
InChIKeyFXOUYXKSCOSFMR-UHFFFAOYSA-N
MW269.74 g/mol
LogP0.86
Rot. Bonds3

About 1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea

1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea (PubChem CID 57137940) has the molecular formula C11H16ClN5O and a molecular weight of 269.74 g/mol. Its IUPAC name is 1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea.

Molecular Properties

Compound Name1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea
PubChem CID57137940
Molecular FormulaC11H16ClN5O
Molecular Weight269.74 g/mol
Exact Mass269.10
IUPAC Name1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea
SMILESCN(C)C(N)=NC(=O)NCCc1ncccc1Cl
InChIInChI=1S/C11H16ClN5O/c1-17(2)10(13)16-11(18)15-7-5-9-8(12)4-3-6-14-9/h3-4,6H,5,7H2,1-2H3,(H3,13,15,16,18)
InChIKeyFXOUYXKSCOSFMR-UHFFFAOYSA-N
XLogP0.86
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea
CID 57004578
1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea
CID 57240940
1,2-dichlorobenzene;1,1-dimethylurea
CID 161139113
1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea
CID 57250878
4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine
CID 21388312
2-(3-chloro-2-pyridinyl)acetic acid;hydrochloride
CID 68723222
lithium 2-(3-chloro-2-pyridinyl)acetate
CID 133054150
(3-chloro-2-pyridinyl)methanamine;hydrochloride
CID 86346205
3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile
CID 70618891
2-[(3-chloro-2-pyridinyl)methylamino]ethanethiol
CID 54181073
3-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,1-dimethylurea
CID 110321568
methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate
CID 20509956

Frequently Asked Questions

What is the IUPAC name of 1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea?
The IUPAC name of 1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea (CID 57137940) is 1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea.
What is the SMILES notation for 1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea?
The canonical SMILES for 1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea is CN(C)C(N)=NC(=O)NCCc1ncccc1Cl.
What is the InChIKey of 1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea?
The InChIKey is FXOUYXKSCOSFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O/c1-17(2)10(13)16-11(18)15-7-5-9-8(12)4-3-6-14-9/h3-4,6H,5,7H2,1-2H3,(H3,13,15,16,18).
What are the key properties of 1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea?
1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea has a molecular weight of 269.74 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea is sourced from PubChem (CID 57137940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).