4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride

C14H21ClF3N5O3 — CID 120811102

IUPAC4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride
SMILESCOc1ncnc(OC)c1C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C14H20F3N5O3.ClH/c1-24-12-10(13(25-2)21-8-20-12)11(23)19-7-9(14(15,16)17)22-5-3-18-4-6-22;/h8-9,18H,3-7H2,1-2H3,(H,19,23);1H
InChIKeyKTUAFQLCFZRNSH-UHFFFAOYSA-N
MW399.80 g/mol
LogP0.48
Rot. Bonds6

About 4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride

4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride (PubChem CID 120811102) has the molecular formula C14H21ClF3N5O3 and a molecular weight of 399.80 g/mol. Its IUPAC name is 4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride
PubChem CID120811102
Molecular FormulaC14H21ClF3N5O3
Molecular Weight399.80 g/mol
Exact Mass399.13
IUPAC Name4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride
SMILESCOc1ncnc(OC)c1C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C14H20F3N5O3.ClH/c1-24-12-10(13(25-2)21-8-20-12)11(23)19-7-9(14(15,16)17)22-5-3-18-4-6-22;/h8-9,18H,3-7H2,1-2H3,(H,19,23);1H
InChIKeyKTUAFQLCFZRNSH-UHFFFAOYSA-N
XLogP0.48
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of 4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride (CID 120811102) is 4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for 4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for 4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride is COc1ncnc(OC)c1C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride?
The InChIKey is KTUAFQLCFZRNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O3.ClH/c1-24-12-10(13(25-2)21-8-20-12)11(23)19-7-9(14(15,16)17)22-5-3-18-4-6-22;/h8-9,18H,3-7H2,1-2H3,(H,19,23);1H.
What are the key properties of 4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride?
4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride has a molecular weight of 399.80 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 120811102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).