2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C12H14ClF3N6 — CID 69093433

IUPAC2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C(C)C)c2Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H14ClF3N6/c1-6(2)22-9(13)8(5-19-22)20-11-18-4-7(12(14,15)16)10(17-3)21-11/h4-6H,1-3H3,(H2,17,18,20,21)
InChIKeyDHOQVBNMFBZGTO-UHFFFAOYSA-N
MW334.73 g/mol
LogP3.71
Rot. Bonds4

About 2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69093433) has the molecular formula C12H14ClF3N6 and a molecular weight of 334.73 g/mol. Its IUPAC name is 2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69093433
Molecular FormulaC12H14ClF3N6
Molecular Weight334.73 g/mol
Exact Mass334.09
IUPAC Name2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C(C)C)c2Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H14ClF3N6/c1-6(2)22-9(13)8(5-19-22)20-11-18-4-7(12(14,15)16)10(17-3)21-11/h4-6H,1-3H3,(H2,17,18,20,21)
InChIKeyDHOQVBNMFBZGTO-UHFFFAOYSA-N
XLogP3.71
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69093433) is 2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn(C(C)C)c2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is DHOQVBNMFBZGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N6/c1-6(2)22-9(13)8(5-19-22)20-11-18-4-7(12(14,15)16)10(17-3)21-11/h4-6H,1-3H3,(H2,17,18,20,21).
What are the key properties of 2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 334.73 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-1-propan-2-ylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69093433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).