4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine

C14H14BrClN4O — CID 166340887

IUPAC4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(NCC2CCOc3ccc(Br)cc32)n1
InChIInChI=1S/C14H14BrClN4O/c15-9-1-2-11-10(5-9)8(3-4-21-11)7-18-13-6-12(16)19-14(17)20-13/h1-2,5-6,8H,3-4,7H2,(H3,17,18,19,20)
InChIKeyGQJUBFJSYYIRLX-UHFFFAOYSA-N
MW369.65 g/mol
LogP3.45
Rot. Bonds3

About 4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine

4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine (PubChem CID 166340887) has the molecular formula C14H14BrClN4O and a molecular weight of 369.65 g/mol. Its IUPAC name is 4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine
PubChem CID166340887
Molecular FormulaC14H14BrClN4O
Molecular Weight369.65 g/mol
Exact Mass368.00
IUPAC Name4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(NCC2CCOc3ccc(Br)cc32)n1
InChIInChI=1S/C14H14BrClN4O/c15-9-1-2-11-10(5-9)8(3-4-21-11)7-18-13-6-12(16)19-14(17)20-13/h1-2,5-6,8H,3-4,7H2,(H3,17,18,19,20)
InChIKeyGQJUBFJSYYIRLX-UHFFFAOYSA-N
XLogP3.45
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine (CID 166340887) is 4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine is Nc1nc(Cl)cc(NCC2CCOc3ccc(Br)cc32)n1.
What is the InChIKey of 4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine?
The InChIKey is GQJUBFJSYYIRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4O/c15-9-1-2-11-10(5-9)8(3-4-21-11)7-18-13-6-12(16)19-14(17)20-13/h1-2,5-6,8H,3-4,7H2,(H3,17,18,19,20).
What are the key properties of 4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine?
4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine has a molecular weight of 369.65 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)methyl]-6-chloropyrimidine-2,4-diamine is sourced from PubChem (CID 166340887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).