1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea

C19H23Cl2N7O — CID 123893767

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea
SMILES[H]/N=C(\C)c1c(C(C)C)cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc1NCC=C
InChIInChI=1S/C19H23Cl2N7O/c1-5-6-23-18-17(11(4)22)13(10(2)3)9-16(26-18)27-28-19(29)24-12-7-14(20)25-15(21)8-12/h5,7-10,22H,1,6H2,2-4H3,(H2,23,26,27)(H2,24,25,28,29)/b22-11+
InChIKeyKEZIIWAGENYYSI-SSDVNMTOSA-N
MW436.35 g/mol
LogP5.04
Rot. Bonds8

About 1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea

1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea (PubChem CID 123893767) has the molecular formula C19H23Cl2N7O and a molecular weight of 436.35 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea
PubChem CID123893767
Molecular FormulaC19H23Cl2N7O
Molecular Weight436.35 g/mol
Exact Mass435.13
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea
SMILES[H]/N=C(\C)c1c(C(C)C)cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc1NCC=C
InChIInChI=1S/C19H23Cl2N7O/c1-5-6-23-18-17(11(4)22)13(10(2)3)9-16(26-18)27-28-19(29)24-12-7-14(20)25-15(21)8-12/h5,7-10,22H,1,6H2,2-4H3,(H2,23,26,27)(H2,24,25,28,29)/b22-11+
InChIKeyKEZIIWAGENYYSI-SSDVNMTOSA-N
XLogP5.04
TPSA114.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea (CID 123893767) is 1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea is [H]/N=C(\C)c1c(C(C)C)cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc1NCC=C.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea?
The InChIKey is KEZIIWAGENYYSI-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H23Cl2N7O/c1-5-6-23-18-17(11(4)22)13(10(2)3)9-16(26-18)27-28-19(29)24-12-7-14(20)25-15(21)8-12/h5,7-10,22H,1,6H2,2-4H3,(H2,23,26,27)(H2,24,25,28,29)/b22-11+.
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea?
1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea has a molecular weight of 436.35 g/mol, XLogP of 5.04, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-pyridinyl)-3-[[5-ethanimidoyl-4-propan-2-yl-6-(prop-2-enylamino)-2-pyridinyl]amino]urea is sourced from PubChem (CID 123893767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).