1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea

C19H21Cl2N6O+ — CID 123183602

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea
SMILESC=CC[N+]1=c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c2=C1C
InChIInChI=1S/C19H20Cl2N6O/c1-5-6-27-11(4)17-13(10(2)3)9-16(24-18(17)27)25-26-19(28)22-12-7-14(20)23-15(21)8-12/h5,7-10H,1,6H2,2-4H3,(H2,22,23,26,28)/p+1
InChIKeyJKXPHVKXEHJRDU-UHFFFAOYSA-O
MW420.32 g/mol
LogP2.87
Rot. Bonds6

About 1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea

1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea (PubChem CID 123183602) has the molecular formula C19H21Cl2N6O+ and a molecular weight of 420.32 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea
PubChem CID123183602
Molecular FormulaC19H21Cl2N6O+
Molecular Weight420.32 g/mol
Exact Mass419.11
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea
SMILESC=CC[N+]1=c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c2=C1C
InChIInChI=1S/C19H20Cl2N6O/c1-5-6-27-11(4)17-13(10(2)3)9-16(24-18(17)27)25-26-19(28)22-12-7-14(20)23-15(21)8-12/h5,7-10H,1,6H2,2-4H3,(H2,22,23,26,28)/p+1
InChIKeyJKXPHVKXEHJRDU-UHFFFAOYSA-O
XLogP2.87
TPSA81.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea
CID 123893767
1-(2,6-dichloro-4-pyridinyl)-3-prop-2-enylurea
CID 3866775
1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
CID 52911905
1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 10128197
1-(3,5-dichloroanilino)-3-(2,6-dichloro-4-pyridinyl)urea
CID 2781839
1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
CID 52911962
1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea
CID 86303732
1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 10181080
1-(2,6-dichloro-4-pyridinyl)-3-(2,2-dimethylpropyl)urea
CID 3334916
1-(2,6-dichloro-4-pyridinyl)-3-[methyl-(3-methyl-4-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-6-yl)amino]urea
CID 88875503
1-(3-chlorophenyl)-3-[(6-chloro-2-pyridinyl)amino]urea
CID 4193262
2,6-dichloro-N-prop-2-enylpyridine-4-carboxamide
CID 9399521

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea (CID 123183602) is 1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea is C=CC[N+]1=c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c2=C1C.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea?
The InChIKey is JKXPHVKXEHJRDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20Cl2N6O/c1-5-6-27-11(4)17-13(10(2)3)9-16(24-18(17)27)25-26-19(28)22-12-7-14(20)23-15(21)8-12/h5,7-10H,1,6H2,2-4H3,(H2,22,23,26,28)/p+1.
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea?
1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea has a molecular weight of 420.32 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea is sourced from PubChem (CID 123183602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).