4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine

C14H8Cl2F3N5O — CID 161239439

IUPAC4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2cc(Cl)ncn2)nc1.O=c1cc(Cl)nc[nH]1
InChIInChI=1S/C10H5ClF3N3.C4H3ClN2O/c11-9-3-8(16-5-17-9)7-2-1-6(4-15-7)10(12,13)14;5-3-1-4(8)7-2-6-3/h1-5H;1-2H,(H,6,7,8)
InChIKeyUZUNAFQKKCYFSC-UHFFFAOYSA-N
MW390.15 g/mol
LogP3.63
Rot. Bonds1

About 4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine

4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine (PubChem CID 161239439) has the molecular formula C14H8Cl2F3N5O and a molecular weight of 390.15 g/mol. Its IUPAC name is 4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine
PubChem CID161239439
Molecular FormulaC14H8Cl2F3N5O
Molecular Weight390.15 g/mol
Exact Mass389.01
IUPAC Name4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2cc(Cl)ncn2)nc1.O=c1cc(Cl)nc[nH]1
InChIInChI=1S/C10H5ClF3N3.C4H3ClN2O/c11-9-3-8(16-5-17-9)7-2-1-6(4-15-7)10(12,13)14;5-3-1-4(8)7-2-6-3/h1-5H;1-2H,(H,6,7,8)
InChIKeyUZUNAFQKKCYFSC-UHFFFAOYSA-N
XLogP3.63
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.15
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine?
The IUPAC name of 4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine (CID 161239439) is 4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine.
What is the SMILES notation for 4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine?
The canonical SMILES for 4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine is FC(F)(F)c1ccc(-c2cc(Cl)ncn2)nc1.O=c1cc(Cl)nc[nH]1.
What is the InChIKey of 4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine?
The InChIKey is UZUNAFQKKCYFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3N3.C4H3ClN2O/c11-9-3-8(16-5-17-9)7-2-1-6(4-15-7)10(12,13)14;5-3-1-4(8)7-2-6-3/h1-5H;1-2H,(H,6,7,8).
What are the key properties of 4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine?
4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine has a molecular weight of 390.15 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1H-pyrimidin-6-one;4-chloro-6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine is sourced from PubChem (CID 161239439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).