2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine

C21H22ClFN6S — CID 170721800

IUPAC2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine
SMILES[H]/N=C(\CCN(C)C)c1cnc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1N
InChIInChI=1S/C21H22ClFN6S/c1-29(2)10-9-18(24)16-12-26-21(27-20(16)25)13-3-6-15(7-4-13)28-30-19-11-14(22)5-8-17(19)23/h3-8,11-12,24,28H,9-10H2,1-2H3,(H2,25,26,27)/b24-18+
InChIKeyBRRZXZVWOSBZHR-HKOYGPOVSA-N
MW444.97 g/mol
LogP4.96
Rot. Bonds8

About 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine

2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine (PubChem CID 170721800) has the molecular formula C21H22ClFN6S and a molecular weight of 444.97 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine
PubChem CID170721800
Molecular FormulaC21H22ClFN6S
Molecular Weight444.97 g/mol
Exact Mass444.13
IUPAC Name2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine
SMILES[H]/N=C(\CCN(C)C)c1cnc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1N
InChIInChI=1S/C21H22ClFN6S/c1-29(2)10-9-18(24)16-12-26-21(27-20(16)25)13-3-6-15(7-4-13)28-30-19-11-14(22)5-8-17(19)23/h3-8,11-12,24,28H,9-10H2,1-2H3,(H2,25,26,27)/b24-18+
InChIKeyBRRZXZVWOSBZHR-HKOYGPOVSA-N
XLogP4.96
TPSA90.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 54.96
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-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine?
The IUPAC name of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine (CID 170721800) is 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine?
The canonical SMILES for 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine is [H]/N=C(\CCN(C)C)c1cnc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1N.
What is the InChIKey of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine?
The InChIKey is BRRZXZVWOSBZHR-HKOYGPOVSA-N. The full InChI is InChI=1S/C21H22ClFN6S/c1-29(2)10-9-18(24)16-12-26-21(27-20(16)25)13-3-6-15(7-4-13)28-30-19-11-14(22)5-8-17(19)23/h3-8,11-12,24,28H,9-10H2,1-2H3,(H2,25,26,27)/b24-18+.
What are the key properties of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine?
2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine has a molecular weight of 444.97 g/mol, XLogP of 4.96, 8 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-[3-(dimethylamino)propanimidoyl]pyrimidin-4-amine is sourced from PubChem (CID 170721800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).