N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine

C19H18N6S — CID 46996131

IUPACN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1nc(CNc2nccc(-c3cnn(-c4ccccc4)c3)n2)sc1C
InChIInChI=1S/C19H18N6S/c1-13-14(2)26-18(23-13)11-21-19-20-9-8-17(24-19)15-10-22-25(12-15)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3,(H,20,21,24)
InChIKeyXQWPULSGNKHYJM-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.01
Rot. Bonds5

About N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine

N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 46996131) has the molecular formula C19H18N6S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID46996131
Molecular FormulaC19H18N6S
Molecular Weight362.46 g/mol
Exact Mass362.13
IUPAC NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1nc(CNc2nccc(-c3cnn(-c4ccccc4)c3)n2)sc1C
InChIInChI=1S/C19H18N6S/c1-13-14(2)26-18(23-13)11-21-19-20-9-8-17(24-19)15-10-22-25(12-15)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3,(H,20,21,24)
InChIKeyXQWPULSGNKHYJM-UHFFFAOYSA-N
XLogP4.01
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine (CID 46996131) is N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine is Cc1nc(CNc2nccc(-c3cnn(-c4ccccc4)c3)n2)sc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is XQWPULSGNKHYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6S/c1-13-14(2)26-18(23-13)11-21-19-20-9-8-17(24-19)15-10-22-25(12-15)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3,(H,20,21,24).
What are the key properties of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine?
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 362.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 46996131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).