4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine

C18H16ClFN6 — CID 143258634

IUPAC4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine
SMILES[H]/N=C(\C)c1nc(-c2ccc(F)cc2)nc(Nc2ccc(Cl)nc2)c1NC
InChIInChI=1S/C18H16ClFN6/c1-10(21)15-16(22-2)18(24-13-7-8-14(19)23-9-13)26-17(25-15)11-3-5-12(20)6-4-11/h3-9,21-22H,1-2H3,(H,24,25,26)/b21-10+
InChIKeyHUUMGWHBBGGUEM-UFFVCSGVSA-N
MW370.82 g/mol
LogP4.50
Rot. Bonds5

About 4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine

4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine (PubChem CID 143258634) has the molecular formula C18H16ClFN6 and a molecular weight of 370.82 g/mol. Its IUPAC name is 4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine
PubChem CID143258634
Molecular FormulaC18H16ClFN6
Molecular Weight370.82 g/mol
Exact Mass370.11
IUPAC Name4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine
SMILES[H]/N=C(\C)c1nc(-c2ccc(F)cc2)nc(Nc2ccc(Cl)nc2)c1NC
InChIInChI=1S/C18H16ClFN6/c1-10(21)15-16(22-2)18(24-13-7-8-14(19)23-9-13)26-17(25-15)11-3-5-12(20)6-4-11/h3-9,21-22H,1-2H3,(H,24,25,26)/b21-10+
InChIKeyHUUMGWHBBGGUEM-UFFVCSGVSA-N
XLogP4.50
TPSA86.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine (CID 143258634) is 4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine is [H]/N=C(\C)c1nc(-c2ccc(F)cc2)nc(Nc2ccc(Cl)nc2)c1NC.
What is the InChIKey of 4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine?
The InChIKey is HUUMGWHBBGGUEM-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H16ClFN6/c1-10(21)15-16(22-2)18(24-13-7-8-14(19)23-9-13)26-17(25-15)11-3-5-12(20)6-4-11/h3-9,21-22H,1-2H3,(H,24,25,26)/b21-10+.
What are the key properties of 4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine?
4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine has a molecular weight of 370.82 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine is sourced from PubChem (CID 143258634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).