4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

C15H20F3N9 — CID 151566737

IUPAC4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCc1nn(C(C)(C)c2ncn[nH]2)cc1NC1=NC(C)(N)C(C(F)(F)F)=CN1
InChIInChI=1S/C15H20F3N9/c1-8-9(6-27(26-8)13(2,3)11-21-7-22-25-11)23-12-20-5-10(15(16,17)18)14(4,19)24-12/h5-7H,19H2,1-4H3,(H2,20,23,24)(H,21,22,25)
InChIKeyQDOXTMYNEBYHRY-UHFFFAOYSA-N
MW383.38 g/mol
LogP1.59
Rot. Bonds3

About 4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (PubChem CID 151566737) has the molecular formula C15H20F3N9 and a molecular weight of 383.38 g/mol. Its IUPAC name is 4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
PubChem CID151566737
Molecular FormulaC15H20F3N9
Molecular Weight383.38 g/mol
Exact Mass383.18
IUPAC Name4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCc1nn(C(C)(C)c2ncn[nH]2)cc1NC1=NC(C)(N)C(C(F)(F)F)=CN1
InChIInChI=1S/C15H20F3N9/c1-8-9(6-27(26-8)13(2,3)11-21-7-22-25-11)23-12-20-5-10(15(16,17)18)14(4,19)24-12/h5-7H,19H2,1-4H3,(H2,20,23,24)(H,21,22,25)
InChIKeyQDOXTMYNEBYHRY-UHFFFAOYSA-N
XLogP1.59
TPSA121.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (CID 151566737) is 4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is Cc1nn(C(C)(C)c2ncn[nH]2)cc1NC1=NC(C)(N)C(C(F)(F)F)=CN1.
What is the InChIKey of 4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is QDOXTMYNEBYHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N9/c1-8-9(6-27(26-8)13(2,3)11-21-7-22-25-11)23-12-20-5-10(15(16,17)18)14(4,19)24-12/h5-7H,19H2,1-4H3,(H2,20,23,24)(H,21,22,25).
What are the key properties of 4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 383.38 g/mol, XLogP of 1.59, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 151566737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).