2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile

C18H12BrCl2N5O — CID 169397802

IUPAC2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12BrCl2N5O/c19-10-2-4-15(27-8-9-1-3-13(20)14(21)5-9)11(6-10)16-12(7-22)17(23)26-18(24)25-16/h1-6H,8H2,(H4,23,24,25,26)
InChIKeyTWFZGCCLPPQVEO-UHFFFAOYSA-N
MW465.14 g/mol
LogP4.83
Rot. Bonds4

About 2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (PubChem CID 169397802) has the molecular formula C18H12BrCl2N5O and a molecular weight of 465.14 g/mol. Its IUPAC name is 2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
PubChem CID169397802
Molecular FormulaC18H12BrCl2N5O
Molecular Weight465.14 g/mol
Exact Mass462.96
IUPAC Name2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12BrCl2N5O/c19-10-2-4-15(27-8-9-1-3-13(20)14(21)5-9)11(6-10)16-12(7-22)17(23)26-18(24)25-16/h1-6H,8H2,(H4,23,24,25,26)
InChIKeyTWFZGCCLPPQVEO-UHFFFAOYSA-N
XLogP4.83
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.14
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396785
2,4-diamino-6-[5-bromo-2-(2-methylpropoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397375
2,4-diamino-6-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397798
2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396721
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756
N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide
CID 169398120
2,4-diamino-6-(2-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396055
2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
CID 169397511
2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
CID 169397431
2,4-diamino-6-[2-[(3-methylphenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397341
2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396608
2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397384

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (CID 169397802) is 2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is TWFZGCCLPPQVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrCl2N5O/c19-10-2-4-15(27-8-9-1-3-13(20)14(21)5-9)11(6-10)16-12(7-22)17(23)26-18(24)25-16/h1-6H,8H2,(H4,23,24,25,26).
What are the key properties of 2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 465.14 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).