2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine

C20H20ClFN6S — CID 164580992

IUPAC2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine
SMILES[H]/N=C(\CN(C)C)c1cnc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1N
InChIInChI=1S/C20H20ClFN6S/c1-28(2)11-17(23)15-10-25-20(26-19(15)24)12-3-6-14(7-4-12)27-29-18-9-13(21)5-8-16(18)22/h3-10,23,27H,11H2,1-2H3,(H2,24,25,26)/b23-17+
InChIKeyXXQACWRLVCMMRF-HAVVHWLPSA-N
MW430.94 g/mol
LogP4.57
Rot. Bonds7

About 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine

2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine (PubChem CID 164580992) has the molecular formula C20H20ClFN6S and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine
PubChem CID164580992
Molecular FormulaC20H20ClFN6S
Molecular Weight430.94 g/mol
Exact Mass430.11
IUPAC Name2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine
SMILES[H]/N=C(\CN(C)C)c1cnc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1N
InChIInChI=1S/C20H20ClFN6S/c1-28(2)11-17(23)15-10-25-20(26-19(15)24)12-3-6-14(7-4-12)27-29-18-9-13(21)5-8-16(18)22/h3-10,23,27H,11H2,1-2H3,(H2,24,25,26)/b23-17+
InChIKeyXXQACWRLVCMMRF-HAVVHWLPSA-N
XLogP4.57
TPSA90.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine?
The IUPAC name of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine (CID 164580992) is 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine?
The canonical SMILES for 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine is [H]/N=C(\CN(C)C)c1cnc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1N.
What is the InChIKey of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine?
The InChIKey is XXQACWRLVCMMRF-HAVVHWLPSA-N. The full InChI is InChI=1S/C20H20ClFN6S/c1-28(2)11-17(23)15-10-25-20(26-19(15)24)12-3-6-14(7-4-12)27-29-18-9-13(21)5-8-16(18)22/h3-10,23,27H,11H2,1-2H3,(H2,24,25,26)/b23-17+.
What are the key properties of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine?
2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine has a molecular weight of 430.94 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[2-(dimethylamino)ethanimidoyl]pyrimidin-4-amine is sourced from PubChem (CID 164580992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).