2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile

C20H19N5O — CID 169398835

IUPAC2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCc1cc(OCc2ccccc2)cc(C)c1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C20H19N5O/c1-12-8-15(26-11-14-6-4-3-5-7-14)9-13(2)17(12)18-16(10-21)19(22)25-20(23)24-18/h3-9H,11H2,1-2H3,(H4,22,23,24,25)
InChIKeyTUFOKYAYCLAYFY-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.38
Rot. Bonds4

About 2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169398835) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169398835
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCc1cc(OCc2ccccc2)cc(C)c1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C20H19N5O/c1-12-8-15(26-11-14-6-4-3-5-7-14)9-13(2)17(12)18-16(10-21)19(22)25-20(23)24-18/h3-9H,11H2,1-2H3,(H4,22,23,24,25)
InChIKeyTUFOKYAYCLAYFY-UHFFFAOYSA-N
XLogP3.38
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile (CID 169398835) is 2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile is Cc1cc(OCc2ccccc2)cc(C)c1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is TUFOKYAYCLAYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-12-8-15(26-11-14-6-4-3-5-7-14)9-13(2)17(12)18-16(10-21)19(22)25-20(23)24-18/h3-9H,11H2,1-2H3,(H4,22,23,24,25).
What are the key properties of 2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 345.41 g/mol, XLogP of 3.38, 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-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).