4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

C16H21F3N6O — CID 131984313

IUPAC4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3CCCOC3)nc2C)ncc1CC(F)(F)F
InChIInChI=1S/C16H21F3N6O/c1-10-13(8-25(24-10)12-4-3-5-26-9-12)22-15-21-7-11(6-16(17,18)19)14(20-2)23-15/h7-8,12H,3-6,9H2,1-2H3,(H2,20,21,22,23)
InChIKeyQSMRIKWNFCTRDS-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.22
Rot. Bonds5

About 4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (PubChem CID 131984313) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is 4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
PubChem CID131984313
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3CCCOC3)nc2C)ncc1CC(F)(F)F
InChIInChI=1S/C16H21F3N6O/c1-10-13(8-25(24-10)12-4-3-5-26-9-12)22-15-21-7-11(6-16(17,18)19)14(20-2)23-15/h7-8,12H,3-6,9H2,1-2H3,(H2,20,21,22,23)
InChIKeyQSMRIKWNFCTRDS-UHFFFAOYSA-N
XLogP3.22
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (CID 131984313) is 4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn(C3CCCOC3)nc2C)ncc1CC(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The InChIKey is QSMRIKWNFCTRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-10-13(8-25(24-10)12-4-3-5-26-9-12)22-15-21-7-11(6-16(17,18)19)14(20-2)23-15/h7-8,12H,3-6,9H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine has a molecular weight of 370.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[3-methyl-1-(oxan-3-yl)pyrazol-4-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 131984313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).