2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine

C22H25F2N7S — CID 164580794

IUPAC2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(F)ccc3F)cc2)nc1NCCN(C)C
InChIInChI=1S/C22H25F2N7S/c1-13(25)19-20(26)28-21(29-22(19)27-10-11-31(2)3)14-4-7-16(8-5-14)30-32-18-12-15(23)6-9-17(18)24/h4-9,12,25,30H,10-11H2,1-3H3,(H3,26,27,28,29)/b25-13+
InChIKeyWYTXDDPVHIVJQL-DHRITJCHSA-N
MW457.55 g/mol
LogP4.48
Rot. Bonds9

About 2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine

2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine (PubChem CID 164580794) has the molecular formula C22H25F2N7S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine
PubChem CID164580794
Molecular FormulaC22H25F2N7S
Molecular Weight457.55 g/mol
Exact Mass457.19
IUPAC Name2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(F)ccc3F)cc2)nc1NCCN(C)C
InChIInChI=1S/C22H25F2N7S/c1-13(25)19-20(26)28-21(29-22(19)27-10-11-31(2)3)14-4-7-16(8-5-14)30-32-18-12-15(23)6-9-17(18)24/h4-9,12,25,30H,10-11H2,1-3H3,(H3,26,27,28,29)/b25-13+
InChIKeyWYTXDDPVHIVJQL-DHRITJCHSA-N
XLogP4.48
TPSA102.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine?
The IUPAC name of 2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine (CID 164580794) is 2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine is [H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(F)ccc3F)cc2)nc1NCCN(C)C.
What is the InChIKey of 2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine?
The InChIKey is WYTXDDPVHIVJQL-DHRITJCHSA-N. The full InChI is InChI=1S/C22H25F2N7S/c1-13(25)19-20(26)28-21(29-22(19)27-10-11-31(2)3)14-4-7-16(8-5-14)30-32-18-12-15(23)6-9-17(18)24/h4-9,12,25,30H,10-11H2,1-3H3,(H3,26,27,28,29)/b25-13+.
What are the key properties of 2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine?
2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine has a molecular weight of 457.55 g/mol, XLogP of 4.48, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine is sourced from PubChem (CID 164580794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).