2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile

C20H18BrN5O2 — CID 169397756

IUPAC2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
SMILESCCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN5O2/c1-2-27-17-9-13(18-15(10-22)19(23)26-20(24)25-18)5-8-16(17)28-11-12-3-6-14(21)7-4-12/h3-9H,2,11H2,1H3,(H4,23,24,25,26)
InChIKeyIKGRMYFPWIHCDK-UHFFFAOYSA-N
MW440.30 g/mol
LogP3.92
Rot. Bonds6

About 2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile (PubChem CID 169397756) has the molecular formula C20H18BrN5O2 and a molecular weight of 440.30 g/mol. Its IUPAC name is 2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
PubChem CID169397756
Molecular FormulaC20H18BrN5O2
Molecular Weight440.30 g/mol
Exact Mass439.06
IUPAC Name2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
SMILESCCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN5O2/c1-2-27-17-9-13(18-15(10-22)19(23)26-20(24)25-18)5-8-16(17)28-11-12-3-6-14(21)7-4-12/h3-9H,2,11H2,1H3,(H4,23,24,25,26)
InChIKeyIKGRMYFPWIHCDK-UHFFFAOYSA-N
XLogP3.92
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.92
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-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile (CID 169397756) is 2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile is CCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile?
The InChIKey is IKGRMYFPWIHCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2/c1-2-27-17-9-13(18-15(10-22)19(23)26-20(24)25-18)5-8-16(17)28-11-12-3-6-14(21)7-4-12/h3-9H,2,11H2,1H3,(H4,23,24,25,26).
What are the key properties of 2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile has a molecular weight of 440.30 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).