N,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine

C19H24F3N5O2S — CID 122332930

IUPACN,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine
SMILESCc1cc(N(C)C)nc(N2CCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C19H24F3N5O2S/c1-14-12-17(25(2)3)24-18(23-14)26-8-10-27(11-9-26)30(28,29)13-15-4-6-16(7-5-15)19(20,21)22/h4-7,12H,8-11,13H2,1-3H3
InChIKeyPWSVEVOHHZLBIL-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.52
Rot. Bonds5

About N,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine

N,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 122332930) has the molecular formula C19H24F3N5O2S and a molecular weight of 443.50 g/mol. Its IUPAC name is N,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID122332930
Molecular FormulaC19H24F3N5O2S
Molecular Weight443.50 g/mol
Exact Mass443.16
IUPAC NameN,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine
SMILESCc1cc(N(C)C)nc(N2CCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C19H24F3N5O2S/c1-14-12-17(25(2)3)24-18(23-14)26-8-10-27(11-9-26)30(28,29)13-15-4-6-16(7-5-15)19(20,21)22/h4-7,12H,8-11,13H2,1-3H3
InChIKeyPWSVEVOHHZLBIL-UHFFFAOYSA-N
XLogP2.52
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine (CID 122332930) is N,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine is Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of N,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is PWSVEVOHHZLBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O2S/c1-14-12-17(25(2)3)24-18(23-14)26-8-10-27(11-9-26)30(28,29)13-15-4-6-16(7-5-15)19(20,21)22/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of N,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine?
N,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 443.50 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,6-trimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 122332930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).