2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile

C18H20BrN5O2 — CID 169397996

IUPAC2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCOc1cc(-c2nc(N)nc(N)c2C#N)c(Br)cc1OC1CCCC1
InChIInChI=1S/C18H20BrN5O2/c1-2-25-14-7-11(16-12(9-20)17(21)24-18(22)23-16)13(19)8-15(14)26-10-5-3-4-6-10/h7-8,10H,2-6H2,1H3,(H4,21,22,23,24)
InChIKeyDNEFNNLMDBLXBY-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.66
Rot. Bonds5

About 2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169397996) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169397996
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCOc1cc(-c2nc(N)nc(N)c2C#N)c(Br)cc1OC1CCCC1
InChIInChI=1S/C18H20BrN5O2/c1-2-25-14-7-11(16-12(9-20)17(21)24-18(22)23-16)13(19)8-15(14)26-10-5-3-4-6-10/h7-8,10H,2-6H2,1H3,(H4,21,22,23,24)
InChIKeyDNEFNNLMDBLXBY-UHFFFAOYSA-N
XLogP3.66
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile (CID 169397996) is 2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile is CCOc1cc(-c2nc(N)nc(N)c2C#N)c(Br)cc1OC1CCCC1.
What is the InChIKey of 2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is DNEFNNLMDBLXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-2-25-14-7-11(16-12(9-20)17(21)24-18(22)23-16)13(19)8-15(14)26-10-5-3-4-6-10/h7-8,10H,2-6H2,1H3,(H4,21,22,23,24).
What are the key properties of 2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 418.30 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).