5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione

C16H18ClF3N6O2 — CID 3652602

IUPAC5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(NCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)[nH]1
InChIInChI=1S/C16H18ClF3N6O2/c17-11-7-10(16(18,19)20)8-22-13(11)26-5-3-25(4-6-26)2-1-21-12-9-23-15(28)24-14(12)27/h7-9,21H,1-6H2,(H2,23,24,27,28)
InChIKeyCQDBJWTZUZDJFL-UHFFFAOYSA-N
MW418.81 g/mol
LogP1.36
Rot. Bonds5

About 5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione

5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione (PubChem CID 3652602) has the molecular formula C16H18ClF3N6O2 and a molecular weight of 418.81 g/mol. Its IUPAC name is 5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione
PubChem CID3652602
Molecular FormulaC16H18ClF3N6O2
Molecular Weight418.81 g/mol
Exact Mass418.11
IUPAC Name5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(NCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)[nH]1
InChIInChI=1S/C16H18ClF3N6O2/c17-11-7-10(16(18,19)20)8-22-13(11)26-5-3-25(4-6-26)2-1-21-12-9-23-15(28)24-14(12)27/h7-9,21H,1-6H2,(H2,23,24,27,28)
InChIKeyCQDBJWTZUZDJFL-UHFFFAOYSA-N
XLogP1.36
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione (CID 3652602) is 5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(NCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)[nH]1.
What is the InChIKey of 5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione?
The InChIKey is CQDBJWTZUZDJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6O2/c17-11-7-10(16(18,19)20)8-22-13(11)26-5-3-25(4-6-26)2-1-21-12-9-23-15(28)24-14(12)27/h7-9,21H,1-6H2,(H2,23,24,27,28).
What are the key properties of 5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione?
5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione has a molecular weight of 418.81 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylamino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3652602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).