4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile

C20H19ClN6O — CID 155544339

IUPAC4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cccnc1
InChIInChI=1S/C20H19ClN6O/c1-11-16(21)7-14(18(28-3)17(11)13-5-4-6-24-9-13)12(2)27-20-15(8-22)19(23)25-10-26-20/h4-7,9-10,12H,1-3H3,(H3,23,25,26,27)
InChIKeyVZMYMYAVCCFWMF-UHFFFAOYSA-N
MW394.87 g/mol
LogP4.14
Rot. Bonds5

About 4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 155544339) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is 4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID155544339
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cccnc1
InChIInChI=1S/C20H19ClN6O/c1-11-16(21)7-14(18(28-3)17(11)13-5-4-6-24-9-13)12(2)27-20-15(8-22)19(23)25-10-26-20/h4-7,9-10,12H,1-3H3,(H3,23,25,26,27)
InChIKeyVZMYMYAVCCFWMF-UHFFFAOYSA-N
XLogP4.14
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile (CID 155544339) is 4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile is COc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cccnc1.
What is the InChIKey of 4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is VZMYMYAVCCFWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O/c1-11-16(21)7-14(18(28-3)17(11)13-5-4-6-24-9-13)12(2)27-20-15(8-22)19(23)25-10-26-20/h4-7,9-10,12H,1-3H3,(H3,23,25,26,27).
What are the key properties of 4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 394.87 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155544339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).