5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one

C18H15ClF3N5O3 — CID 38510706

IUPAC5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one
SMILESCc1oc2nc[nH]c(=O)c2c1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H15ClF3N5O3/c1-9-12(13-15(28)24-8-25-16(13)30-9)17(29)27-4-2-26(3-5-27)14-11(19)6-10(7-23-14)18(20,21)22/h6-8H,2-5H2,1H3,(H,24,25,28)
InChIKeyWLZTXZIFXZGJIF-UHFFFAOYSA-N
MW441.80 g/mol
LogP2.85
Rot. Bonds2

About 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one

5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one (PubChem CID 38510706) has the molecular formula C18H15ClF3N5O3 and a molecular weight of 441.80 g/mol. Its IUPAC name is 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one
PubChem CID38510706
Molecular FormulaC18H15ClF3N5O3
Molecular Weight441.80 g/mol
Exact Mass441.08
IUPAC Name5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one
SMILESCc1oc2nc[nH]c(=O)c2c1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H15ClF3N5O3/c1-9-12(13-15(28)24-8-25-16(13)30-9)17(29)27-4-2-26(3-5-27)14-11(19)6-10(7-23-14)18(20,21)22/h6-8H,2-5H2,1H3,(H,24,25,28)
InChIKeyWLZTXZIFXZGJIF-UHFFFAOYSA-N
XLogP2.85
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.80
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one (CID 38510706) is 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one is Cc1oc2nc[nH]c(=O)c2c1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one?
The InChIKey is WLZTXZIFXZGJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O3/c1-9-12(13-15(28)24-8-25-16(13)30-9)17(29)27-4-2-26(3-5-27)14-11(19)6-10(7-23-14)18(20,21)22/h6-8H,2-5H2,1H3,(H,24,25,28).
What are the key properties of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one?
5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one has a molecular weight of 441.80 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methyl-3H-furo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 38510706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).