N-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine

C18H17BrF3N3OS — CID 166119985

IUPACN-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCCCc3ccc(Br)cc3)nc(OCC(F)(F)F)nc2s1
InChIInChI=1S/C18H17BrF3N3OS/c1-11-9-14-15(23-8-2-3-12-4-6-13(19)7-5-12)24-17(25-16(14)27-11)26-10-18(20,21)22/h4-7,9H,2-3,8,10H2,1H3,(H,23,24,25)
InChIKeyBKFKZXOPAKUEMQ-UHFFFAOYSA-N
MW460.32 g/mol
LogP5.75
Rot. Bonds7

About N-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine

N-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 166119985) has the molecular formula C18H17BrF3N3OS and a molecular weight of 460.32 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine
PubChem CID166119985
Molecular FormulaC18H17BrF3N3OS
Molecular Weight460.32 g/mol
Exact Mass459.02
IUPAC NameN-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCCCc3ccc(Br)cc3)nc(OCC(F)(F)F)nc2s1
InChIInChI=1S/C18H17BrF3N3OS/c1-11-9-14-15(23-8-2-3-12-4-6-13(19)7-5-12)24-17(25-16(14)27-11)26-10-18(20,21)22/h4-7,9H,2-3,8,10H2,1H3,(H,23,24,25)
InChIKeyBKFKZXOPAKUEMQ-UHFFFAOYSA-N
XLogP5.75
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine (CID 166119985) is N-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine is Cc1cc2c(NCCCc3ccc(Br)cc3)nc(OCC(F)(F)F)nc2s1.
What is the InChIKey of N-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BKFKZXOPAKUEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3N3OS/c1-11-9-14-15(23-8-2-3-12-4-6-13(19)7-5-12)24-17(25-16(14)27-11)26-10-18(20,21)22/h4-7,9H,2-3,8,10H2,1H3,(H,23,24,25).
What are the key properties of N-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine?
N-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 460.32 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)propyl]-6-methyl-2-(2,2,2-trifluoroethoxy)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166119985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).