3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride

C13H19ClF3N5O3 — CID 120811432

IUPAC3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCl.Cn1c(=O)[nH]cc(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1=O
InChIInChI=1S/C13H18F3N5O3.ClH/c1-20-11(23)8(6-19-12(20)24)10(22)18-7-9(13(14,15)16)21-4-2-17-3-5-21;/h6,9,17H,2-5,7H2,1H3,(H,18,22)(H,19,24);1H
InChIKeyQYOVUTWCRZWGMY-UHFFFAOYSA-N
MW385.77 g/mol
LogP-0.94
Rot. Bonds4

About 3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride

3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride (PubChem CID 120811432) has the molecular formula C13H19ClF3N5O3 and a molecular weight of 385.77 g/mol. Its IUPAC name is 3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride
PubChem CID120811432
Molecular FormulaC13H19ClF3N5O3
Molecular Weight385.77 g/mol
Exact Mass385.11
IUPAC Name3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCl.Cn1c(=O)[nH]cc(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1=O
InChIInChI=1S/C13H18F3N5O3.ClH/c1-20-11(23)8(6-19-12(20)24)10(22)18-7-9(13(14,15)16)21-4-2-17-3-5-21;/h6,9,17H,2-5,7H2,1H3,(H,18,22)(H,19,24);1H
InChIKeyQYOVUTWCRZWGMY-UHFFFAOYSA-N
XLogP-0.94
TPSA99.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of 3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride (CID 120811432) is 3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for 3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for 3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride is Cl.Cn1c(=O)[nH]cc(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1=O.
What is the InChIKey of 3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride?
The InChIKey is QYOVUTWCRZWGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O3.ClH/c1-20-11(23)8(6-19-12(20)24)10(22)18-7-9(13(14,15)16)21-4-2-17-3-5-21;/h6,9,17H,2-5,7H2,1H3,(H,18,22)(H,19,24);1H.
What are the key properties of 3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride?
3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride has a molecular weight of 385.77 g/mol, XLogP of -0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dioxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 120811432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).