2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine

C20H21N7S — CID 121347765

IUPAC2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC(C)C)s1
InChIInChI=1S/C20H21N7S/c1-12(2)23-19-17(20-26-25-13(3)28-20)10-21-18(24-19)15-7-5-6-14(8-15)16-9-22-27(4)11-16/h5-12H,1-4H3,(H,21,23,24)
InChIKeyYNEYTVBTSABBLP-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.19
Rot. Bonds5

About 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine

2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine (PubChem CID 121347765) has the molecular formula C20H21N7S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine
PubChem CID121347765
Molecular FormulaC20H21N7S
Molecular Weight391.50 g/mol
Exact Mass391.16
IUPAC Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC(C)C)s1
InChIInChI=1S/C20H21N7S/c1-12(2)23-19-17(20-26-25-13(3)28-20)10-21-18(24-19)15-7-5-6-14(8-15)16-9-22-27(4)11-16/h5-12H,1-4H3,(H,21,23,24)
InChIKeyYNEYTVBTSABBLP-UHFFFAOYSA-N
XLogP4.19
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine (CID 121347765) is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine is Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC(C)C)s1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine?
The InChIKey is YNEYTVBTSABBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7S/c1-12(2)23-19-17(20-26-25-13(3)28-20)10-21-18(24-19)15-7-5-6-14(8-15)16-9-22-27(4)11-16/h5-12H,1-4H3,(H,21,23,24).
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine?
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine has a molecular weight of 391.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 121347765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).